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/S6-6-63f829ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-6-63f829ca/inputs/seq.fa: 1 curr_seq: _GCCUAUUAUAUGGAGCACGAUAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUAUUAUAUGGAGCACGAUAGGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-6-63f829ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-6-63f829ca/inputs/seq.fa: 1 curr_seq: _GCCUAUUAUAUGGAGCACGAUAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUAUUAUAUGGAGCACGAUAGGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-6-63f829ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-6-63f829ca/inputs/seq.fa: 1 curr_seq: _GCCUAUUAUAUGGAGCACGAUAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUAUUAUAUGGAGCACGAUAGGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-6-63f829ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-6-63f829ca/inputs/seq.fa: 1 curr_seq: _GCCUAUUAUAUGGAGCACGAUAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUAUUAUAUGGAGCACGAUAGGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-6-63f829ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-6-63f829ca/inputs/seq.fa: 1 curr_seq: _GCCUAUUAUAUGGAGCACGAUAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUAUUAUAUGGAGCACGAUAGGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-6-63f829ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-6-63f829ca/inputs/seq.fa: 1 curr_seq: _GCCUAUUAUAUGGAGCACGAUAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUAUUAUAUGGAGCACGAUAGGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-6-63f829ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-6-63f829ca/inputs/seq.fa: 1 curr_seq: _GCCUAUUAUAUGGAGCACGAUAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUAUUAUAUGGAGCACGAUAGGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-6-63f829ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-6-63f829ca/inputs/seq.fa: 1 curr_seq: _GCCUAUUAUAUGGAGCACGAUAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUAUUAUAUGGAGCACGAUAGGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-6-63f829ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-6-63f829ca/inputs/seq.fa: 1 curr_seq: _GCCUAUUAUAUGGAGCACGAUAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUAUUAUAUGGAGCACGAUAGGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-6-63f829ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S6-6-63f829ca/inputs/seq.fa: 1 curr_seq: _GCCUAUUAUAUGGAGCACGAUAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCUAUUAUAUGGAGCACGAUAGGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -94.906638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.906638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.906638 (E_RNA) where: Base-Base interactions energy: -1.955 where: short stacking energy: -1.955 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -94.906638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.906638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.906638 (E_RNA) where: Base-Base interactions energy: -1.955 where: short stacking energy: -1.955 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -94.906638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.906638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.906638 (E_RNA) where: Base-Base interactions energy: -1.955 where: short stacking energy: -1.955 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -94.906638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.906638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.906638 (E_RNA) where: Base-Base interactions energy: -1.955 where: short stacking energy: -1.955 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -94.906638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.906638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.906638 (E_RNA) where: Base-Base interactions energy: -1.955 where: short stacking energy: -1.955 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -94.906638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.906638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.906638 (E_RNA) where: Base-Base interactions energy: -1.955 where: short stacking energy: -1.955 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -94.906638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.906638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.906638 (E_RNA) where: Base-Base interactions energy: -1.955 where: short stacking energy: -1.955 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -94.906638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.906638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.906638 (E_RNA) where: Base-Base interactions energy: -1.955 where: short stacking energy: -1.955 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -94.906638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.906638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.906638 (E_RNA) where: Base-Base interactions energy: -1.955 where: short stacking energy: -1.955 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -94.906638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.906638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.906638 (E_RNA) where: Base-Base interactions energy: -1.955 where: short stacking energy: -1.955 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -150.173190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.173190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.173190 (E_RNA) where: Base-Base interactions energy: -77.104 where: short stacking energy: -67.126 Base-Backbone interact. energy: -0.257 local terms energy: -72.812600 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -152.378200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.378200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.378200 (E_RNA) where: Base-Base interactions energy: -77.738 where: short stacking energy: -49.759 Base-Backbone interact. energy: 0.136 local terms energy: -74.776239 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -12.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -136.184722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.184722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.184722 (E_RNA) where: Base-Base interactions energy: -60.124 where: short stacking energy: -53.607 Base-Backbone interact. energy: 2.047 local terms energy: -78.107476 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -14.594 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -127.653690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.653690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.653690 (E_RNA) where: Base-Base interactions energy: -53.559 where: short stacking energy: -44.603 Base-Backbone interact. energy: 0.117 local terms energy: -74.211528 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -10.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -117.131964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.131964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.131964 (E_RNA) where: Base-Base interactions energy: -50.932 where: short stacking energy: -45.850 Base-Backbone interact. energy: 0.677 local terms energy: -66.877117 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -11.572 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -12.489 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -102.874235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.874235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.874235 (E_RNA) where: Base-Base interactions energy: -41.584 where: short stacking energy: -37.982 Base-Backbone interact. energy: -0.307 local terms energy: -60.982888 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -109.156425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.156425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.156425 (E_RNA) where: Base-Base interactions energy: -46.790 where: short stacking energy: -32.391 Base-Backbone interact. energy: -0.067 local terms energy: -62.298778 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -104.040571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.040571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.040571 (E_RNA) where: Base-Base interactions energy: -36.207 where: short stacking energy: -31.987 Base-Backbone interact. energy: -0.401 local terms energy: -67.432294 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -8.489 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -94.860919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.860919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.860919 (E_RNA) where: Base-Base interactions energy: -35.156 where: short stacking energy: -35.156 Base-Backbone interact. energy: -0.225 local terms energy: -59.479188 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -94.103379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.103379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.103379 (E_RNA) where: Base-Base interactions energy: -1.955 where: short stacking energy: -1.955 Base-Backbone interact. energy: -0.000 local terms energy: -92.148667 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -163.245232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.245232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.245232 (E_RNA) where: Base-Base interactions energy: -86.025 where: short stacking energy: -47.658 Base-Backbone interact. energy: 0.134 local terms energy: -77.353620 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -11.061 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -153.552727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.552727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.552727 (E_RNA) where: Base-Base interactions energy: -84.527 where: short stacking energy: -44.955 Base-Backbone interact. energy: -0.153 local terms energy: -68.873213 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -7.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -191.495405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.495405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.495405 (E_RNA) where: Base-Base interactions energy: -113.227 where: short stacking energy: -49.012 Base-Backbone interact. energy: -0.969 local terms energy: -77.299054 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -14.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -134.583447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.583447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.583447 (E_RNA) where: Base-Base interactions energy: -54.596 where: short stacking energy: -54.596 Base-Backbone interact. energy: -0.010 local terms energy: -79.976629 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -13.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -114.847355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.847355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.847355 (E_RNA) where: Base-Base interactions energy: -52.669 where: short stacking energy: -41.223 Base-Backbone interact. energy: -0.117 local terms energy: -62.061220 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -123.756551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.756551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.756551 (E_RNA) where: Base-Base interactions energy: -65.695 where: short stacking energy: -51.331 Base-Backbone interact. energy: -0.075 local terms energy: -57.987377 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -101.484337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.484337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.484337 (E_RNA) where: Base-Base interactions energy: -47.429 where: short stacking energy: -36.930 Base-Backbone interact. energy: -0.019 local terms energy: -54.036513 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -10.526 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -0.678 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -122.326798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.326798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.326798 (E_RNA) where: Base-Base interactions energy: -52.426 where: short stacking energy: -50.342 Base-Backbone interact. energy: -0.049 local terms energy: -69.851783 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -92.526223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.526223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.526223 (E_RNA) where: Base-Base interactions energy: -30.487 where: short stacking energy: -30.487 Base-Backbone interact. energy: -0.190 local terms energy: -61.848830 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -10.381 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -81.506011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.506011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.506011 (E_RNA) where: Base-Base interactions energy: -29.731 where: short stacking energy: -21.326 Base-Backbone interact. energy: -0.282 local terms energy: -51.493422 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -9.576 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: 0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -181.688859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.688859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.688859 (E_RNA) where: Base-Base interactions energy: -104.892 where: short stacking energy: -49.517 Base-Backbone interact. energy: -0.414 local terms energy: -76.383731 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -10.442 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -185.556401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.556401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.556401 (E_RNA) where: Base-Base interactions energy: -113.402 where: short stacking energy: -45.203 Base-Backbone interact. energy: -1.469 local terms energy: -70.685172 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -5.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -247.041831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.041831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.041831 (E_RNA) where: Base-Base interactions energy: -175.291 where: short stacking energy: -66.721 Base-Backbone interact. energy: -0.325 local terms energy: -71.425785 where: bonds (distance) C4'-P energy: -11.480 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -14.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -138.871948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.871948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.871948 (E_RNA) where: Base-Base interactions energy: -61.360 where: short stacking energy: -55.550 Base-Backbone interact. energy: -0.362 local terms energy: -77.150099 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -130.207223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.207223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.207223 (E_RNA) where: Base-Base interactions energy: -66.630 where: short stacking energy: -43.597 Base-Backbone interact. energy: 0.814 local terms energy: -64.391544 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -9.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -117.408907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.408907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.408907 (E_RNA) where: Base-Base interactions energy: -53.082 where: short stacking energy: -43.742 Base-Backbone interact. energy: -0.022 local terms energy: -64.304504 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -106.600736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.600736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.600736 (E_RNA) where: Base-Base interactions energy: -47.446 where: short stacking energy: -43.066 Base-Backbone interact. energy: -0.684 local terms energy: -58.471067 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -2.587 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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -103.335227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.335227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.335227 (E_RNA) where: Base-Base interactions energy: -52.352 where: short stacking energy: -31.239 Base-Backbone interact. energy: -0.322 local terms energy: -50.660855 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -3.339 tors. eta vs tors. theta energy: -3.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -91.199974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.199974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.199974 (E_RNA) where: Base-Base interactions energy: -32.934 where: short stacking energy: -32.763 Base-Backbone interact. energy: -0.090 local terms energy: -58.176516 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -2.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -85.589469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.589469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.589469 (E_RNA) where: Base-Base interactions energy: -19.092 where: short stacking energy: -18.199 Base-Backbone interact. energy: -0.304 local terms energy: -66.192650 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -11.256 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -214.000038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.000038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.000038 (E_RNA) where: Base-Base interactions energy: -140.777 where: short stacking energy: -62.255 Base-Backbone interact. energy: 0.788 local terms energy: -74.010977 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -12.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -262.610740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.610740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.610740 (E_RNA) where: Base-Base interactions energy: -172.899 where: short stacking energy: -76.373 Base-Backbone interact. energy: -1.553 local terms energy: -88.158460 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -19.627 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -199.525116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.525116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.525116 (E_RNA) where: Base-Base interactions energy: -127.590 where: short stacking energy: -61.809 Base-Backbone interact. energy: -0.026 local terms energy: -71.908919 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -12.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -138.458791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.458791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.458791 (E_RNA) where: Base-Base interactions energy: -68.094 where: short stacking energy: -60.098 Base-Backbone interact. energy: -0.054 local terms energy: -70.310146 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -11.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -108.987782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.987782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.987782 (E_RNA) where: Base-Base interactions energy: -46.546 where: short stacking energy: -42.769 Base-Backbone interact. energy: -0.047 local terms energy: -62.395121 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -106.633832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.633832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.633832 (E_RNA) where: Base-Base interactions energy: -36.660 where: short stacking energy: -36.660 Base-Backbone interact. energy: -0.115 local terms energy: -69.857999 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -179.934789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.934789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.934789 (E_RNA) where: Base-Base interactions energy: -111.499 where: short stacking energy: -45.967 Base-Backbone interact. energy: -0.709 local terms energy: -67.726723 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -105.349709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.349709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.349709 (E_RNA) where: Base-Base interactions energy: -45.270 where: short stacking energy: -36.018 Base-Backbone interact. energy: -0.425 local terms energy: -59.655465 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -94.532808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.532808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.532808 (E_RNA) where: Base-Base interactions energy: -31.703 where: short stacking energy: -31.037 Base-Backbone interact. energy: -1.128 local terms energy: -61.701766 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -1.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -84.395111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.395111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.395111 (E_RNA) where: Base-Base interactions energy: -38.771 where: short stacking energy: -31.407 Base-Backbone interact. energy: -0.109 local terms energy: -45.515127 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -2.757 tors. eta vs tors. theta energy: 0.465 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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -267.664475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.664475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.664475 (E_RNA) where: Base-Base interactions energy: -181.870 where: short stacking energy: -73.532 Base-Backbone interact. energy: -0.232 local terms energy: -85.562378 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -225.496004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.496004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.496004 (E_RNA) where: Base-Base interactions energy: -148.876 where: short stacking energy: -66.065 Base-Backbone interact. energy: -0.800 local terms energy: -75.819937 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -17.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -167.148125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.148125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.148125 (E_RNA) where: Base-Base interactions energy: -94.281 where: short stacking energy: -50.870 Base-Backbone interact. energy: -0.099 local terms energy: -72.768364 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -10.059 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: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -154.167248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.167248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.167248 (E_RNA) where: Base-Base interactions energy: -92.430 where: short stacking energy: -50.245 Base-Backbone interact. energy: -0.330 local terms energy: -61.406877 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -122.418283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.418283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.418283 (E_RNA) where: Base-Base interactions energy: -49.634 where: short stacking energy: -44.087 Base-Backbone interact. energy: -0.190 local terms energy: -72.594222 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -10.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -103.431439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.431439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.431439 (E_RNA) where: Base-Base interactions energy: -36.920 where: short stacking energy: -36.845 Base-Backbone interact. energy: 0.571 local terms energy: -67.082624 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -3.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -199.863811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.863811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.863811 (E_RNA) where: Base-Base interactions energy: -133.568 where: short stacking energy: -56.838 Base-Backbone interact. energy: 0.090 local terms energy: -66.386116 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -11.713 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -94.801472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.801472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.801472 (E_RNA) where: Base-Base interactions energy: -29.423 where: short stacking energy: -25.118 Base-Backbone interact. energy: -0.095 local terms energy: -65.283311 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -90.716124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.716124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.716124 (E_RNA) where: Base-Base interactions energy: -29.079 where: short stacking energy: -28.627 Base-Backbone interact. energy: 0.120 local terms energy: -61.757098 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -5.978 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -94.264373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.264373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.264373 (E_RNA) where: Base-Base interactions energy: -30.655 where: short stacking energy: -30.655 Base-Backbone interact. energy: -0.036 local terms energy: -63.573691 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -263.405660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.405660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.405660 (E_RNA) where: Base-Base interactions energy: -175.317 where: short stacking energy: -74.956 Base-Backbone interact. energy: 1.920 local terms energy: -90.008658 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -20.432 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: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -229.231321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.231321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.231321 (E_RNA) where: Base-Base interactions energy: -146.388 where: short stacking energy: -72.954 Base-Backbone interact. energy: -0.024 local terms energy: -82.819479 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -185.658319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.658319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.658319 (E_RNA) where: Base-Base interactions energy: -114.351 where: short stacking energy: -55.595 Base-Backbone interact. energy: -0.238 local terms energy: -71.069407 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -12.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -117.224033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.224033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.224033 (E_RNA) where: Base-Base interactions energy: -48.592 where: short stacking energy: -46.253 Base-Backbone interact. energy: -0.063 local terms energy: -68.569207 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -10.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -135.980767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.980767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.980767 (E_RNA) where: Base-Base interactions energy: -72.118 where: short stacking energy: -44.174 Base-Backbone interact. energy: -1.053 local terms energy: -62.810093 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -206.423736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.423736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.423736 (E_RNA) where: Base-Base interactions energy: -141.259 where: short stacking energy: -59.399 Base-Backbone interact. energy: -0.061 local terms energy: -65.103510 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -11.707 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: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -96.117787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.117787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.117787 (E_RNA) where: Base-Base interactions energy: -34.614 where: short stacking energy: -30.861 Base-Backbone interact. energy: -0.494 local terms energy: -61.010024 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -91.199916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.199916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.199916 (E_RNA) where: Base-Base interactions energy: -35.143 where: short stacking energy: -33.244 Base-Backbone interact. energy: -0.122 local terms energy: -55.935387 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -99.009947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.009947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.009947 (E_RNA) where: Base-Base interactions energy: -46.566 where: short stacking energy: -46.566 Base-Backbone interact. energy: 1.558 local terms energy: -54.001576 where: bonds (distance) C4'-P energy: -7.312 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -11.504 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -75.591446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.591446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.591446 (E_RNA) where: Base-Base interactions energy: -27.406 where: short stacking energy: -22.980 Base-Backbone interact. energy: -0.234 local terms energy: -47.950896 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -3.463 tors. eta vs tors. theta energy: 6.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -264.237302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.237302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.237302 (E_RNA) where: Base-Base interactions energy: -180.313 where: short stacking energy: -75.047 Base-Backbone interact. energy: -0.692 local terms energy: -83.231447 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -246.084481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.084481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.084481 (E_RNA) where: Base-Base interactions energy: -171.797 where: short stacking energy: -69.236 Base-Backbone interact. energy: -0.370 local terms energy: -73.918107 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -202.829092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.829092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.829092 (E_RNA) where: Base-Base interactions energy: -121.751 where: short stacking energy: -62.072 Base-Backbone interact. energy: 0.410 local terms energy: -81.488357 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -11.937 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: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -119.623950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.623950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.623950 (E_RNA) where: Base-Base interactions energy: -47.897 where: short stacking energy: -47.897 Base-Backbone interact. energy: -0.129 local terms energy: -71.597423 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -9.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -217.235889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.235889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.235889 (E_RNA) where: Base-Base interactions energy: -141.398 where: short stacking energy: -58.151 Base-Backbone interact. energy: -0.961 local terms energy: -74.876591 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -12.700 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: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -147.455159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.455159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.455159 (E_RNA) where: Base-Base interactions energy: -74.023 where: short stacking energy: -52.761 Base-Backbone interact. energy: -0.072 local terms energy: -73.360228 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -13.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -110.068821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.068821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.068821 (E_RNA) where: Base-Base interactions energy: -41.873 where: short stacking energy: -41.255 Base-Backbone interact. energy: -0.015 local terms energy: -68.181613 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -11.498 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: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -97.710357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.710357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.710357 (E_RNA) where: Base-Base interactions energy: -36.699 where: short stacking energy: -36.690 Base-Backbone interact. energy: -0.267 local terms energy: -60.744568 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -96.815556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.815556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.815556 (E_RNA) where: Base-Base interactions energy: -33.122 where: short stacking energy: -26.508 Base-Backbone interact. energy: 1.762 local terms energy: -65.455013 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -87.633536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.633536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.633536 (E_RNA) where: Base-Base interactions energy: -39.242 where: short stacking energy: -39.242 Base-Backbone interact. energy: 2.296 local terms energy: -50.687852 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -6.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -256.876666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.876666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.876666 (E_RNA) where: Base-Base interactions energy: -181.308 where: short stacking energy: -67.857 Base-Backbone interact. energy: -0.152 local terms energy: -75.417006 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -10.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -257.073591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.073591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.073591 (E_RNA) where: Base-Base interactions energy: -177.102 where: short stacking energy: -74.296 Base-Backbone interact. energy: 0.269 local terms energy: -80.240776 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -15.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -213.775283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.775283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.775283 (E_RNA) where: Base-Base interactions energy: -143.896 where: short stacking energy: -60.933 Base-Backbone interact. energy: -0.191 local terms energy: -69.688061 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -13.939 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: 9 Temperature: 1.050000 Total energy: -222.463764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.463764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.463764 (E_RNA) where: Base-Base interactions energy: -143.820 where: short stacking energy: -61.957 Base-Backbone interact. energy: -1.069 local terms energy: -77.575082 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -127.387227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.387227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.387227 (E_RNA) where: Base-Base interactions energy: -53.900 where: short stacking energy: -39.533 Base-Backbone interact. energy: -0.020 local terms energy: -73.467376 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -12.021 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: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -107.353927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.353927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.353927 (E_RNA) where: Base-Base interactions energy: -50.028 where: short stacking energy: -47.076 Base-Backbone interact. energy: -0.471 local terms energy: -56.854231 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -10.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -108.234552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.234552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.234552 (E_RNA) where: Base-Base interactions energy: -47.117 where: short stacking energy: -45.024 Base-Backbone interact. energy: -0.016 local terms energy: -61.101316 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -112.412107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.412107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.412107 (E_RNA) where: Base-Base interactions energy: -54.711 where: short stacking energy: -48.025 Base-Backbone interact. energy: -0.500 local terms energy: -57.201591 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -90.007212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.007212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.007212 (E_RNA) where: Base-Base interactions energy: -40.895 where: short stacking energy: -40.279 Base-Backbone interact. energy: -0.037 local terms energy: -49.074792 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -2.172 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -88.367218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.367218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.367218 (E_RNA) where: Base-Base interactions energy: -25.029 where: short stacking energy: -19.989 Base-Backbone interact. energy: -0.531 local terms energy: -62.807208 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -262.319452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.319452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.319452 (E_RNA) where: Base-Base interactions energy: -183.398 where: short stacking energy: -69.481 Base-Backbone interact. energy: 0.490 local terms energy: -79.410806 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -14.526 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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -257.048427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.048427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.048427 (E_RNA) where: Base-Base interactions energy: -174.265 where: short stacking energy: -67.950 Base-Backbone interact. energy: -0.998 local terms energy: -81.785639 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -17.848 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: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -238.539794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.539794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.539794 (E_RNA) where: Base-Base interactions energy: -164.306 where: short stacking energy: -69.722 Base-Backbone interact. energy: -0.071 local terms energy: -74.163101 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -213.947055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.947055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.947055 (E_RNA) where: Base-Base interactions energy: -141.630 where: short stacking energy: -67.018 Base-Backbone interact. energy: -0.229 local terms energy: -72.088762 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -13.264 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: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -119.510222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.510222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.510222 (E_RNA) where: Base-Base interactions energy: -48.834 where: short stacking energy: -49.134 Base-Backbone interact. energy: -0.219 local terms energy: -70.457327 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -10.018 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: 10 Temperature: 1.150000 Total energy: -118.458692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.458692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.458692 (E_RNA) where: Base-Base interactions energy: -51.149 where: short stacking energy: -39.958 Base-Backbone interact. energy: -0.119 local terms energy: -67.190462 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -134.513354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.513354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.513354 (E_RNA) where: Base-Base interactions energy: -75.100 where: short stacking energy: -34.024 Base-Backbone interact. energy: -0.258 local terms energy: -59.155394 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -5.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -115.484801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.484801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.484801 (E_RNA) where: Base-Base interactions energy: -63.506 where: short stacking energy: -35.906 Base-Backbone interact. energy: -0.490 local terms energy: -51.488531 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: 1.997 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: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -93.910676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.910676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.910676 (E_RNA) where: Base-Base interactions energy: -37.162 where: short stacking energy: -36.101 Base-Backbone interact. energy: -0.368 local terms energy: -56.381202 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -108.429570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.429570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.429570 (E_RNA) where: Base-Base interactions energy: -53.054 where: short stacking energy: -45.688 Base-Backbone interact. energy: 0.708 local terms energy: -56.083948 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -1.442 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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -250.108397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.108397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.108397 (E_RNA) where: Base-Base interactions energy: -167.519 where: short stacking energy: -55.695 Base-Backbone interact. energy: 1.410 local terms energy: -83.998707 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -12.179 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: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -262.864414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.864414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.864414 (E_RNA) where: Base-Base interactions energy: -182.601 where: short stacking energy: -74.435 Base-Backbone interact. energy: -0.492 local terms energy: -79.771382 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -226.138717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.138717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.138717 (E_RNA) where: Base-Base interactions energy: -153.700 where: short stacking energy: -57.505 Base-Backbone interact. energy: -0.414 local terms energy: -72.024664 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -11.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -194.092969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.092969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.092969 (E_RNA) where: Base-Base interactions energy: -125.229 where: short stacking energy: -62.204 Base-Backbone interact. energy: -0.252 local terms energy: -68.611641 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -8.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -117.626768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.626768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.626768 (E_RNA) where: Base-Base interactions energy: -62.649 where: short stacking energy: -42.730 Base-Backbone interact. energy: 0.348 local terms energy: -55.325072 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -2.717 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: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -111.683533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.683533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.683533 (E_RNA) where: Base-Base interactions energy: -56.550 where: short stacking energy: -37.201 Base-Backbone interact. energy: -0.017 local terms energy: -55.116269 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: 0.520 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: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -111.290862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.290862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.290862 (E_RNA) where: Base-Base interactions energy: -40.845 where: short stacking energy: -40.845 Base-Backbone interact. energy: 2.635 local terms energy: -73.081297 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -98.998611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.998611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.998611 (E_RNA) where: Base-Base interactions energy: -49.131 where: short stacking energy: -32.012 Base-Backbone interact. energy: -0.755 local terms energy: -49.112058 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -9.228 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -104.489568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.489568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.489568 (E_RNA) where: Base-Base interactions energy: -59.017 where: short stacking energy: -32.951 Base-Backbone interact. energy: 0.310 local terms energy: -45.782905 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: 4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -98.694554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.694554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.694554 (E_RNA) where: Base-Base interactions energy: -34.457 where: short stacking energy: -29.861 Base-Backbone interact. energy: -0.353 local terms energy: -63.884371 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -276.899528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.899528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.899528 (E_RNA) where: Base-Base interactions energy: -187.178 where: short stacking energy: -69.620 Base-Backbone interact. energy: -0.541 local terms energy: -89.180954 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -21.342 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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -254.913184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.913184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.913184 (E_RNA) where: Base-Base interactions energy: -163.790 where: short stacking energy: -68.128 Base-Backbone interact. energy: -0.570 local terms energy: -90.553147 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -241.224930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.224930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.224930 (E_RNA) where: Base-Base interactions energy: -167.826 where: short stacking energy: -64.557 Base-Backbone interact. energy: -0.769 local terms energy: -72.629340 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -14.482 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -174.310496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.310496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.310496 (E_RNA) where: Base-Base interactions energy: -102.317 where: short stacking energy: -61.115 Base-Backbone interact. energy: 0.590 local terms energy: -72.582809 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -158.086476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.086476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.086476 (E_RNA) where: Base-Base interactions energy: -97.042 where: short stacking energy: -52.281 Base-Backbone interact. energy: -0.126 local terms energy: -60.919291 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -121.785224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.785224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.785224 (E_RNA) where: Base-Base interactions energy: -53.703 where: short stacking energy: -37.517 Base-Backbone interact. energy: -0.165 local terms energy: -67.916708 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -7.972 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: 12 Temperature: 1.200000 Total energy: -112.197662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.197662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.197662 (E_RNA) where: Base-Base interactions energy: -60.448 where: short stacking energy: -26.650 Base-Backbone interact. energy: -0.404 local terms energy: -51.346146 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -0.042 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: 12 Temperature: 1.250000 Total energy: -97.207135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.207135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.207135 (E_RNA) where: Base-Base interactions energy: -36.130 where: short stacking energy: -34.260 Base-Backbone interact. energy: -0.251 local terms energy: -60.825519 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -2.730 tors. eta vs tors. theta energy: -2.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -92.698237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.698237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.698237 (E_RNA) where: Base-Base interactions energy: -36.672 where: short stacking energy: -30.961 Base-Backbone interact. energy: -0.163 local terms energy: -55.862685 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -8.026 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -4.921 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: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -85.913977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.913977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.913977 (E_RNA) where: Base-Base interactions energy: -40.752 where: short stacking energy: -28.622 Base-Backbone interact. energy: 0.004 local terms energy: -45.165839 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -5.510 tors. eta vs tors. theta energy: -0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -272.703053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.703053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.703053 (E_RNA) where: Base-Base interactions energy: -188.671 where: short stacking energy: -66.388 Base-Backbone interact. energy: -0.268 local terms energy: -83.764345 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -243.997295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.997295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.997295 (E_RNA) where: Base-Base interactions energy: -163.467 where: short stacking energy: -66.845 Base-Backbone interact. energy: -0.745 local terms energy: -79.786048 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -18.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -256.752465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.752465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.752465 (E_RNA) where: Base-Base interactions energy: -164.965 where: short stacking energy: -78.780 Base-Backbone interact. energy: -0.677 local terms energy: -91.110512 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -24.685 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: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -168.691381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.691381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.691381 (E_RNA) where: Base-Base interactions energy: -90.470 where: short stacking energy: -46.369 Base-Backbone interact. energy: -0.556 local terms energy: -77.665276 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -11.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -147.482258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.482258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.482258 (E_RNA) where: Base-Base interactions energy: -82.720 where: short stacking energy: -45.783 Base-Backbone interact. energy: -0.062 local terms energy: -64.700339 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -119.252332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.252332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.252332 (E_RNA) where: Base-Base interactions energy: -56.051 where: short stacking energy: -48.572 Base-Backbone interact. energy: -0.121 local terms energy: -63.080595 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -8.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -114.144540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.144540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.144540 (E_RNA) where: Base-Base interactions energy: -45.910 where: short stacking energy: -45.654 Base-Backbone interact. energy: 0.125 local terms energy: -68.359674 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -10.810 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: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -102.432690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.432690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.432690 (E_RNA) where: Base-Base interactions energy: -37.235 where: short stacking energy: -35.761 Base-Backbone interact. energy: -0.021 local terms energy: -65.176648 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -8.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -87.090184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.090184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.090184 (E_RNA) where: Base-Base interactions energy: -37.790 where: short stacking energy: -20.480 Base-Backbone interact. energy: -0.699 local terms energy: -48.600839 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: 3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -94.983782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.983782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.983782 (E_RNA) where: Base-Base interactions energy: -51.853 where: short stacking energy: -31.696 Base-Backbone interact. energy: -1.121 local terms energy: -42.009862 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: 1.847 tors. eta vs tors. theta energy: -0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -266.809654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.809654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.809654 (E_RNA) where: Base-Base interactions energy: -184.701 where: short stacking energy: -69.348 Base-Backbone interact. energy: -0.071 local terms energy: -82.038220 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -17.662 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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -229.560044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.560044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.560044 (E_RNA) where: Base-Base interactions energy: -146.052 where: short stacking energy: -62.999 Base-Backbone interact. energy: -1.036 local terms energy: -82.472350 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -14.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -249.349336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.349336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.349336 (E_RNA) where: Base-Base interactions energy: -177.228 where: short stacking energy: -59.071 Base-Backbone interact. energy: -0.787 local terms energy: -71.333726 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -17.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -182.878153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.878153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.878153 (E_RNA) where: Base-Base interactions energy: -103.003 where: short stacking energy: -61.293 Base-Backbone interact. energy: -0.092 local terms energy: -79.783001 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -162.854106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.854106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.854106 (E_RNA) where: Base-Base interactions energy: -81.353 where: short stacking energy: -38.434 Base-Backbone interact. energy: -0.960 local terms energy: -80.541173 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -116.085152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.085152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.085152 (E_RNA) where: Base-Base interactions energy: -48.116 where: short stacking energy: -47.679 Base-Backbone interact. energy: -0.025 local terms energy: -67.943722 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -10.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -103.418811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.418811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.418811 (E_RNA) where: Base-Base interactions energy: -45.667 where: short stacking energy: -45.667 Base-Backbone interact. energy: -0.101 local terms energy: -57.650547 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -4.682 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: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -99.331611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.331611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.331611 (E_RNA) where: Base-Base interactions energy: -42.663 where: short stacking energy: -42.663 Base-Backbone interact. energy: -0.059 local terms energy: -56.609727 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -96.816405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.816405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.816405 (E_RNA) where: Base-Base interactions energy: -37.320 where: short stacking energy: -25.970 Base-Backbone interact. energy: 0.472 local terms energy: -59.968830 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -2.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -76.871802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.871802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.871802 (E_RNA) where: Base-Base interactions energy: -18.956 where: short stacking energy: -17.172 Base-Backbone interact. energy: -0.267 local terms energy: -57.648690 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -10.715 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: 2.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -271.203065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.203065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.203065 (E_RNA) where: Base-Base interactions energy: -191.025 where: short stacking energy: -69.326 Base-Backbone interact. energy: -1.899 local terms energy: -78.278994 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -267.744224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.744224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.744224 (E_RNA) where: Base-Base interactions energy: -186.942 where: short stacking energy: -65.455 Base-Backbone interact. energy: -1.499 local terms energy: -79.303413 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -18.636 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: 15 Temperature: 1.000000 Total energy: -225.644095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.644095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.644095 (E_RNA) where: Base-Base interactions energy: -146.097 where: short stacking energy: -60.967 Base-Backbone interact. energy: -0.138 local terms energy: -79.409827 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -12.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -192.430572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.430572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.430572 (E_RNA) where: Base-Base interactions energy: -113.123 where: short stacking energy: -67.839 Base-Backbone interact. energy: -0.892 local terms energy: -78.415099 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -170.629787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.629787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.629787 (E_RNA) where: Base-Base interactions energy: -103.774 where: short stacking energy: -53.866 Base-Backbone interact. energy: -0.152 local terms energy: -66.704118 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -11.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -111.042281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.042281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.042281 (E_RNA) where: Base-Base interactions energy: -49.540 where: short stacking energy: -27.441 Base-Backbone interact. energy: -0.200 local terms energy: -61.301700 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -92.067214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.067214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.067214 (E_RNA) where: Base-Base interactions energy: -28.398 where: short stacking energy: -23.788 Base-Backbone interact. energy: -0.881 local terms energy: -62.787479 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: 1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -95.491946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.491946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.491946 (E_RNA) where: Base-Base interactions energy: -34.459 where: short stacking energy: -31.582 Base-Backbone interact. energy: -0.091 local terms energy: -60.941658 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -103.954934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.954934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.954934 (E_RNA) where: Base-Base interactions energy: -60.605 where: short stacking energy: -33.473 Base-Backbone interact. energy: -0.033 local terms energy: -43.317374 where: bonds (distance) C4'-P energy: -7.292 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: 0.172 tors. eta vs tors. theta energy: -3.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -86.356295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.356295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.356295 (E_RNA) where: Base-Base interactions energy: -42.804 where: short stacking energy: -31.339 Base-Backbone interact. energy: -1.103 local terms energy: -42.449818 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -3.478 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: 1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -273.851064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.851064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.851064 (E_RNA) where: Base-Base interactions energy: -189.557 where: short stacking energy: -75.175 Base-Backbone interact. energy: -0.211 local terms energy: -84.082867 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -15.686 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: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -264.391725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.391725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.391725 (E_RNA) where: Base-Base interactions energy: -186.964 where: short stacking energy: -71.899 Base-Backbone interact. energy: -0.558 local terms energy: -76.869999 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -3.720 tors. eta vs tors. theta energy: -17.900 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: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -241.606023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.606023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.606023 (E_RNA) where: Base-Base interactions energy: -161.429 where: short stacking energy: -77.830 Base-Backbone interact. energy: -0.065 local terms energy: -80.111564 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -175.819638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.819638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.819638 (E_RNA) where: Base-Base interactions energy: -99.641 where: short stacking energy: -56.215 Base-Backbone interact. energy: -0.723 local terms energy: -75.455911 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -12.117 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: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -182.631137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.631137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.631137 (E_RNA) where: Base-Base interactions energy: -105.872 where: short stacking energy: -53.981 Base-Backbone interact. energy: -0.054 local terms energy: -76.705567 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -10.578 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: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -115.839737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.839737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.839737 (E_RNA) where: Base-Base interactions energy: -45.840 where: short stacking energy: -41.709 Base-Backbone interact. energy: -0.177 local terms energy: -69.822784 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -5.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -108.559131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.559131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.559131 (E_RNA) where: Base-Base interactions energy: -42.077 where: short stacking energy: -41.085 Base-Backbone interact. energy: -0.036 local terms energy: -66.445663 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -89.750684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.750684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.750684 (E_RNA) where: Base-Base interactions energy: -28.135 where: short stacking energy: -28.535 Base-Backbone interact. energy: -0.926 local terms energy: -60.690065 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -95.029570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.029570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.029570 (E_RNA) where: Base-Base interactions energy: -46.608 where: short stacking energy: -20.325 Base-Backbone interact. energy: -0.213 local terms energy: -48.209282 where: bonds (distance) C4'-P energy: -6.870 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: 0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -84.851963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.851963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.851963 (E_RNA) where: Base-Base interactions energy: -32.723 where: short stacking energy: -27.686 Base-Backbone interact. energy: -0.088 local terms energy: -52.040491 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -3.931 tors. eta vs tors. theta energy: -3.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -268.167809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.167809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.167809 (E_RNA) where: Base-Base interactions energy: -187.647 where: short stacking energy: -63.492 Base-Backbone interact. energy: -0.861 local terms energy: -79.658985 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -250.510499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.510499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.510499 (E_RNA) where: Base-Base interactions energy: -166.384 where: short stacking energy: -64.422 Base-Backbone interact. energy: -0.445 local terms energy: -83.681431 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -16.223 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: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -250.974470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.974470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.974470 (E_RNA) where: Base-Base interactions energy: -159.505 where: short stacking energy: -77.882 Base-Backbone interact. energy: -0.201 local terms energy: -91.269025 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -178.803849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.803849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.803849 (E_RNA) where: Base-Base interactions energy: -102.209 where: short stacking energy: -55.355 Base-Backbone interact. energy: -0.209 local terms energy: -76.385990 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -16.738 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: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -199.414062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.414062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.414062 (E_RNA) where: Base-Base interactions energy: -128.624 where: short stacking energy: -66.089 Base-Backbone interact. energy: -0.520 local terms energy: -70.270150 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -12.867 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: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -103.353612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.353612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.353612 (E_RNA) where: Base-Base interactions energy: -33.910 where: short stacking energy: -33.702 Base-Backbone interact. energy: -0.859 local terms energy: -68.585228 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -137.751127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.751127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.751127 (E_RNA) where: Base-Base interactions energy: -62.081 where: short stacking energy: -48.448 Base-Backbone interact. energy: -0.198 local terms energy: -75.471812 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -13.339 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: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -94.349783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.349783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.349783 (E_RNA) where: Base-Base interactions energy: -36.565 where: short stacking energy: -34.248 Base-Backbone interact. energy: -0.101 local terms energy: -57.684259 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -4.367 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: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -91.970199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.970199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.970199 (E_RNA) where: Base-Base interactions energy: -31.843 where: short stacking energy: -27.958 Base-Backbone interact. energy: -0.183 local terms energy: -59.944367 where: bonds (distance) C4'-P energy: -10.228 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -92.699694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.699694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.699694 (E_RNA) where: Base-Base interactions energy: -46.283 where: short stacking energy: -33.472 Base-Backbone interact. energy: -0.648 local terms energy: -45.769203 where: bonds (distance) C4'-P energy: -10.249 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -10.484 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -264.794992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.794992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.794992 (E_RNA) where: Base-Base interactions energy: -180.398 where: short stacking energy: -65.533 Base-Backbone interact. energy: -0.884 local terms energy: -83.512674 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -260.343711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.343711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.343711 (E_RNA) where: Base-Base interactions energy: -184.401 where: short stacking energy: -68.051 Base-Backbone interact. energy: -0.460 local terms energy: -75.482775 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -229.818655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.818655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.818655 (E_RNA) where: Base-Base interactions energy: -145.285 where: short stacking energy: -68.078 Base-Backbone interact. energy: 0.224 local terms energy: -84.758264 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -168.637082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.637082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.637082 (E_RNA) where: Base-Base interactions energy: -105.366 where: short stacking energy: -52.761 Base-Backbone interact. energy: -0.113 local terms energy: -63.157830 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -9.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -200.347378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.347378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.347378 (E_RNA) where: Base-Base interactions energy: -124.256 where: short stacking energy: -53.434 Base-Backbone interact. energy: -1.089 local terms energy: -75.002271 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -105.297244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.297244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.297244 (E_RNA) where: Base-Base interactions energy: -44.839 where: short stacking energy: -28.830 Base-Backbone interact. energy: -0.854 local terms energy: -59.604248 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: -4.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -98.006550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.006550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.006550 (E_RNA) where: Base-Base interactions energy: -33.014 where: short stacking energy: -30.535 Base-Backbone interact. energy: -0.078 local terms energy: -64.915065 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -6.532 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: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -99.472448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.472448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.472448 (E_RNA) where: Base-Base interactions energy: -48.867 where: short stacking energy: -30.050 Base-Backbone interact. energy: -0.083 local terms energy: -50.522976 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -8.564 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -5.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -91.002401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.002401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.002401 (E_RNA) where: Base-Base interactions energy: -29.539 where: short stacking energy: -27.802 Base-Backbone interact. energy: 0.053 local terms energy: -61.516561 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -90.058258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.058258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.058258 (E_RNA) where: Base-Base interactions energy: -30.077 where: short stacking energy: -30.248 Base-Backbone interact. energy: 0.531 local terms energy: -60.512517 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -7.886 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: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -269.753004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.753004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.753004 (E_RNA) where: Base-Base interactions energy: -184.808 where: short stacking energy: -64.745 Base-Backbone interact. energy: -1.666 local terms energy: -83.278594 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -241.613053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.613053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.613053 (E_RNA) where: Base-Base interactions energy: -162.566 where: short stacking energy: -71.005 Base-Backbone interact. energy: -0.520 local terms energy: -78.527443 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -18.292 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: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -255.501199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.501199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.501199 (E_RNA) where: Base-Base interactions energy: -184.977 where: short stacking energy: -70.455 Base-Backbone interact. energy: -0.816 local terms energy: -69.708292 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -192.801988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.801988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.801988 (E_RNA) where: Base-Base interactions energy: -109.170 where: short stacking energy: -60.469 Base-Backbone interact. energy: -0.065 local terms energy: -83.567020 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -15.428 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: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -182.918267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.918267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.918267 (E_RNA) where: Base-Base interactions energy: -111.004 where: short stacking energy: -51.061 Base-Backbone interact. energy: -0.287 local terms energy: -71.627248 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -7.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -106.045294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.045294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.045294 (E_RNA) where: Base-Base interactions energy: -48.646 where: short stacking energy: -34.437 Base-Backbone interact. energy: -0.454 local terms energy: -56.944827 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -108.135966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.135966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.135966 (E_RNA) where: Base-Base interactions energy: -49.756 where: short stacking energy: -44.753 Base-Backbone interact. energy: -0.113 local terms energy: -58.267434 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -4.259 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -101.751962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.751962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.751962 (E_RNA) where: Base-Base interactions energy: -37.453 where: short stacking energy: -37.453 Base-Backbone interact. energy: -0.092 local terms energy: -64.207253 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -8.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -102.241510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.241510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.241510 (E_RNA) where: Base-Base interactions energy: -44.327 where: short stacking energy: -43.331 Base-Backbone interact. energy: -0.075 local terms energy: -57.840400 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -4.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -86.559895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.559895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.559895 (E_RNA) where: Base-Base interactions energy: -37.356 where: short stacking energy: -32.939 Base-Backbone interact. energy: -0.075 local terms energy: -49.129250 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -3.690 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -5.226 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: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -268.689266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.689266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.689266 (E_RNA) where: Base-Base interactions energy: -191.408 where: short stacking energy: -75.681 Base-Backbone interact. energy: -0.662 local terms energy: -76.618821 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -17.080 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: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -245.965093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.965093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.965093 (E_RNA) where: Base-Base interactions energy: -163.043 where: short stacking energy: -75.141 Base-Backbone interact. energy: -1.053 local terms energy: -81.869933 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -256.747497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.747497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.747497 (E_RNA) where: Base-Base interactions energy: -176.088 where: short stacking energy: -74.003 Base-Backbone interact. energy: -0.347 local terms energy: -80.311788 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -17.579 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: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -178.767004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.767004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.767004 (E_RNA) where: Base-Base interactions energy: -107.477 where: short stacking energy: -60.459 Base-Backbone interact. energy: -0.088 local terms energy: -71.201774 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -13.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -169.866758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.866758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.866758 (E_RNA) where: Base-Base interactions energy: -96.891 where: short stacking energy: -48.662 Base-Backbone interact. energy: -0.773 local terms energy: -72.202678 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -10.182 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: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -101.984008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.984008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.984008 (E_RNA) where: Base-Base interactions energy: -35.173 where: short stacking energy: -34.214 Base-Backbone interact. energy: -0.037 local terms energy: -66.773667 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -5.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -121.814740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.814740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.814740 (E_RNA) where: Base-Base interactions energy: -60.157 where: short stacking energy: -48.645 Base-Backbone interact. energy: -0.179 local terms energy: -61.478702 where: bonds (distance) C4'-P energy: -7.321 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -107.552273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.552273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.552273 (E_RNA) where: Base-Base interactions energy: -49.132 where: short stacking energy: -26.497 Base-Backbone interact. energy: -0.761 local terms energy: -57.659292 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -1.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -84.571186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.571186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.571186 (E_RNA) where: Base-Base interactions energy: -33.767 where: short stacking energy: -25.111 Base-Backbone interact. energy: -0.081 local terms energy: -50.722926 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -3.625 tors. eta vs tors. theta energy: 0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -87.966538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.966538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.966538 (E_RNA) where: Base-Base interactions energy: -43.134 where: short stacking energy: -23.688 Base-Backbone interact. energy: -0.378 local terms energy: -44.454790 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -6.456 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: 0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -273.331191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.331191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.331191 (E_RNA) where: Base-Base interactions energy: -201.740 where: short stacking energy: -69.370 Base-Backbone interact. energy: 1.379 local terms energy: -72.970144 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -12.646 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -254.890327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.890327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.890327 (E_RNA) where: Base-Base interactions energy: -169.858 where: short stacking energy: -55.343 Base-Backbone interact. energy: -1.878 local terms energy: -83.154758 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -12.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -227.289124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.289124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.289124 (E_RNA) where: Base-Base interactions energy: -156.000 where: short stacking energy: -70.790 Base-Backbone interact. energy: 0.191 local terms energy: -71.479920 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -13.458 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: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -177.418991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.418991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.418991 (E_RNA) where: Base-Base interactions energy: -108.238 where: short stacking energy: -57.334 Base-Backbone interact. energy: 0.308 local terms energy: -69.489456 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -12.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -168.396133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.396133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.396133 (E_RNA) where: Base-Base interactions energy: -98.456 where: short stacking energy: -50.148 Base-Backbone interact. energy: -0.146 local terms energy: -69.794222 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -14.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -119.784202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.784202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.784202 (E_RNA) where: Base-Base interactions energy: -52.034 where: short stacking energy: -25.116 Base-Backbone interact. energy: 0.453 local terms energy: -68.203198 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -9.176 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -105.925864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.925864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.925864 (E_RNA) where: Base-Base interactions energy: -45.475 where: short stacking energy: -42.402 Base-Backbone interact. energy: -0.452 local terms energy: -59.998978 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -8.792 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -9.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -91.595083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.595083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.595083 (E_RNA) where: Base-Base interactions energy: -36.818 where: short stacking energy: -29.142 Base-Backbone interact. energy: 0.771 local terms energy: -55.548069 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -4.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -88.726998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.726998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.726998 (E_RNA) where: Base-Base interactions energy: -25.419 where: short stacking energy: -23.063 Base-Backbone interact. energy: -0.550 local terms energy: -62.757798 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -12.259 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -6.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -85.062230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.062230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.062230 (E_RNA) where: Base-Base interactions energy: -36.949 where: short stacking energy: -22.869 Base-Backbone interact. energy: 0.413 local terms energy: -48.526482 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -3.415 tors. eta vs tors. theta energy: 3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -275.400306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.400306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.400306 (E_RNA) where: Base-Base interactions energy: -189.624 where: short stacking energy: -66.750 Base-Backbone interact. energy: 0.373 local terms energy: -86.149825 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -258.660214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.660214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.660214 (E_RNA) where: Base-Base interactions energy: -183.671 where: short stacking energy: -68.100 Base-Backbone interact. energy: 0.978 local terms energy: -75.966550 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -224.420767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.420767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.420767 (E_RNA) where: Base-Base interactions energy: -147.589 where: short stacking energy: -64.472 Base-Backbone interact. energy: -0.702 local terms energy: -76.129634 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -194.275839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.275839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.275839 (E_RNA) where: Base-Base interactions energy: -113.592 where: short stacking energy: -66.163 Base-Backbone interact. energy: 0.491 local terms energy: -81.175302 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -165.670310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.670310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.670310 (E_RNA) where: Base-Base interactions energy: -98.111 where: short stacking energy: -53.617 Base-Backbone interact. energy: -0.005 local terms energy: -67.553796 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -103.843894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.843894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.843894 (E_RNA) where: Base-Base interactions energy: -36.336 where: short stacking energy: -34.584 Base-Backbone interact. energy: -0.206 local terms energy: -67.301883 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -5.483 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: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -104.584401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.584401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.584401 (E_RNA) where: Base-Base interactions energy: -34.180 where: short stacking energy: -34.180 Base-Backbone interact. energy: -0.070 local terms energy: -70.334621 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -96.248918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.248918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.248918 (E_RNA) where: Base-Base interactions energy: -35.862 where: short stacking energy: -22.506 Base-Backbone interact. energy: -0.331 local terms energy: -60.055322 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: 1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -103.122043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.122043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.122043 (E_RNA) where: Base-Base interactions energy: -54.298 where: short stacking energy: -30.772 Base-Backbone interact. energy: 0.004 local terms energy: -48.827965 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -4.149 flat angles P-C4'-P energy: -5.631 tors. eta vs tors. theta energy: -3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -85.381849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.381849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.381849 (E_RNA) where: Base-Base interactions energy: -27.003 where: short stacking energy: -27.232 Base-Backbone interact. energy: -1.001 local terms energy: -57.378610 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: 3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -268.904408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.904408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.904408 (E_RNA) where: Base-Base interactions energy: -183.804 where: short stacking energy: -69.302 Base-Backbone interact. energy: -0.608 local terms energy: -84.492549 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -19.212 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: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -264.210971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.210971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.210971 (E_RNA) where: Base-Base interactions energy: -186.159 where: short stacking energy: -69.937 Base-Backbone interact. energy: 1.433 local terms energy: -79.485250 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -16.366 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: 23 Temperature: 1.000000 Total energy: -241.912623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.912623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.912623 (E_RNA) where: Base-Base interactions energy: -160.879 where: short stacking energy: -77.493 Base-Backbone interact. energy: -0.538 local terms energy: -80.496343 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -209.952495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.952495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.952495 (E_RNA) where: Base-Base interactions energy: -136.655 where: short stacking energy: -69.142 Base-Backbone interact. energy: -0.022 local terms energy: -73.274829 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -17.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -204.417192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.417192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.417192 (E_RNA) where: Base-Base interactions energy: -128.633 where: short stacking energy: -62.773 Base-Backbone interact. energy: -0.761 local terms energy: -75.022385 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -11.171 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -13.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -107.509323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.509323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.509323 (E_RNA) where: Base-Base interactions energy: -47.617 where: short stacking energy: -31.396 Base-Backbone interact. energy: -0.235 local terms energy: -59.657816 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -113.378449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.378449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.378449 (E_RNA) where: Base-Base interactions energy: -44.802 where: short stacking energy: -44.802 Base-Backbone interact. energy: -0.855 local terms energy: -67.721529 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -142.608913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.608913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.608913 (E_RNA) where: Base-Base interactions energy: -74.805 where: short stacking energy: -37.770 Base-Backbone interact. energy: 0.229 local terms energy: -68.032116 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -90.681145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.681145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.681145 (E_RNA) where: Base-Base interactions energy: -38.268 where: short stacking energy: -28.632 Base-Backbone interact. energy: -0.379 local terms energy: -52.033456 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: 2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -82.699053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.699053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.699053 (E_RNA) where: Base-Base interactions energy: -21.143 where: short stacking energy: -16.669 Base-Backbone interact. energy: -0.864 local terms energy: -60.692042 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -271.986328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.986328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.986328 (E_RNA) where: Base-Base interactions energy: -184.226 where: short stacking energy: -74.103 Base-Backbone interact. energy: -0.082 local terms energy: -87.678245 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -18.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -251.775864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.775864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.775864 (E_RNA) where: Base-Base interactions energy: -179.531 where: short stacking energy: -55.335 Base-Backbone interact. energy: -0.850 local terms energy: -71.395060 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -218.869268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.869268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.869268 (E_RNA) where: Base-Base interactions energy: -137.510 where: short stacking energy: -62.005 Base-Backbone interact. energy: -0.196 local terms energy: -81.162642 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -17.482 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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -231.293431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.293431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.293431 (E_RNA) where: Base-Base interactions energy: -155.683 where: short stacking energy: -68.196 Base-Backbone interact. energy: -0.202 local terms energy: -75.408051 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -165.146967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.146967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.146967 (E_RNA) where: Base-Base interactions energy: -102.423 where: short stacking energy: -44.580 Base-Backbone interact. energy: -0.060 local terms energy: -62.663761 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -4.083 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: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -109.029998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.029998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.029998 (E_RNA) where: Base-Base interactions energy: -45.733 where: short stacking energy: -34.976 Base-Backbone interact. energy: -0.854 local terms energy: -62.443129 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -141.842211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.842211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.842211 (E_RNA) where: Base-Base interactions energy: -74.159 where: short stacking energy: -28.003 Base-Backbone interact. energy: -0.283 local terms energy: -67.400139 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -4.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -96.429775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.429775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.429775 (E_RNA) where: Base-Base interactions energy: -40.051 where: short stacking energy: -24.167 Base-Backbone interact. energy: -0.333 local terms energy: -56.045979 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -4.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -96.217972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.217972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.217972 (E_RNA) where: Base-Base interactions energy: -38.296 where: short stacking energy: -33.985 Base-Backbone interact. energy: -0.031 local terms energy: -57.890528 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -3.548 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -100.234458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.234458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.234458 (E_RNA) where: Base-Base interactions energy: -38.486 where: short stacking energy: -30.775 Base-Backbone interact. energy: -0.219 local terms energy: -61.528737 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -7.169 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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -273.917738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.917738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.917738 (E_RNA) where: Base-Base interactions energy: -186.585 where: short stacking energy: -72.453 Base-Backbone interact. energy: -0.946 local terms energy: -86.386331 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -256.607280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.607280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.607280 (E_RNA) where: Base-Base interactions energy: -175.926 where: short stacking energy: -70.640 Base-Backbone interact. energy: 0.018 local terms energy: -80.699555 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -15.463 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: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -222.820486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.820486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.820486 (E_RNA) where: Base-Base interactions energy: -154.074 where: short stacking energy: -63.135 Base-Backbone interact. energy: -0.074 local terms energy: -68.672458 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -220.709658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.709658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.709658 (E_RNA) where: Base-Base interactions energy: -140.089 where: short stacking energy: -56.874 Base-Backbone interact. energy: -0.376 local terms energy: -80.245051 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -170.293045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.293045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.293045 (E_RNA) where: Base-Base interactions energy: -106.219 where: short stacking energy: -55.400 Base-Backbone interact. energy: 1.615 local terms energy: -65.688707 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -11.680 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: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -157.269274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.269274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.269274 (E_RNA) where: Base-Base interactions energy: -93.166 where: short stacking energy: -55.722 Base-Backbone interact. energy: -0.157 local terms energy: -63.946035 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -7.666 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: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -110.630156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.630156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.630156 (E_RNA) where: Base-Base interactions energy: -44.664 where: short stacking energy: -37.974 Base-Backbone interact. energy: -0.016 local terms energy: -65.950407 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -11.067 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -8.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -90.501758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.501758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.501758 (E_RNA) where: Base-Base interactions energy: -35.799 where: short stacking energy: -32.375 Base-Backbone interact. energy: -0.230 local terms energy: -54.472800 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -1.127 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: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -97.916314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.916314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.916314 (E_RNA) where: Base-Base interactions energy: -36.482 where: short stacking energy: -37.182 Base-Backbone interact. energy: -0.224 local terms energy: -61.210035 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -78.722973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.722973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.722973 (E_RNA) where: Base-Base interactions energy: -21.593 where: short stacking energy: -21.856 Base-Backbone interact. energy: 1.875 local terms energy: -59.004971 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -276.099271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.099271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.099271 (E_RNA) where: Base-Base interactions energy: -190.120 where: short stacking energy: -66.368 Base-Backbone interact. energy: -0.718 local terms energy: -85.261794 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -270.580416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.580416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.580416 (E_RNA) where: Base-Base interactions energy: -188.039 where: short stacking energy: -68.948 Base-Backbone interact. energy: -0.930 local terms energy: -81.611125 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -16.064 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: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -225.609234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.609234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.609234 (E_RNA) where: Base-Base interactions energy: -150.595 where: short stacking energy: -70.455 Base-Backbone interact. energy: -0.062 local terms energy: -74.951759 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -220.039743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.039743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.039743 (E_RNA) where: Base-Base interactions energy: -140.966 where: short stacking energy: -59.421 Base-Backbone interact. energy: -0.653 local terms energy: -78.421081 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -166.959618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.959618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.959618 (E_RNA) where: Base-Base interactions energy: -96.834 where: short stacking energy: -42.128 Base-Backbone interact. energy: 0.270 local terms energy: -70.395884 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -148.146290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.146290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.146290 (E_RNA) where: Base-Base interactions energy: -86.024 where: short stacking energy: -52.794 Base-Backbone interact. energy: 0.579 local terms energy: -62.700955 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -7.910 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: 26 Temperature: 1.200000 Total energy: -107.012910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.012910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.012910 (E_RNA) where: Base-Base interactions energy: -41.455 where: short stacking energy: -40.275 Base-Backbone interact. energy: -0.172 local terms energy: -65.386310 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -8.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -115.389348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.389348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.389348 (E_RNA) where: Base-Base interactions energy: -51.346 where: short stacking energy: -28.622 Base-Backbone interact. energy: 0.146 local terms energy: -64.189074 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -90.632541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.632541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.632541 (E_RNA) where: Base-Base interactions energy: -39.407 where: short stacking energy: -39.407 Base-Backbone interact. energy: -0.263 local terms energy: -50.962407 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -5.232 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: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -93.021643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.021643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.021643 (E_RNA) where: Base-Base interactions energy: -35.907 where: short stacking energy: -35.907 Base-Backbone interact. energy: -0.153 local terms energy: -56.961428 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -270.627553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.627553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.627553 (E_RNA) where: Base-Base interactions energy: -184.849 where: short stacking energy: -71.776 Base-Backbone interact. energy: -0.654 local terms energy: -85.124655 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -20.123 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: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -260.092434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.092434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.092434 (E_RNA) where: Base-Base interactions energy: -174.913 where: short stacking energy: -76.109 Base-Backbone interact. energy: -0.091 local terms energy: -85.088088 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -18.229 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: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -228.677225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.677225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.677225 (E_RNA) where: Base-Base interactions energy: -145.520 where: short stacking energy: -66.402 Base-Backbone interact. energy: -0.222 local terms energy: -82.935179 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -174.141238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.141238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.141238 (E_RNA) where: Base-Base interactions energy: -97.101 where: short stacking energy: -50.428 Base-Backbone interact. energy: -0.088 local terms energy: -76.952791 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -13.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -225.319009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.319009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.319009 (E_RNA) where: Base-Base interactions energy: -146.736 where: short stacking energy: -62.401 Base-Backbone interact. energy: -0.445 local terms energy: -78.137183 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -164.148356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.148356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.148356 (E_RNA) where: Base-Base interactions energy: -90.102 where: short stacking energy: -47.608 Base-Backbone interact. energy: -0.829 local terms energy: -73.216804 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -114.080717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.080717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.080717 (E_RNA) where: Base-Base interactions energy: -42.904 where: short stacking energy: -35.919 Base-Backbone interact. energy: -0.172 local terms energy: -71.004809 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -8.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -99.507556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.507556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.507556 (E_RNA) where: Base-Base interactions energy: -32.687 where: short stacking energy: -29.516 Base-Backbone interact. energy: -0.139 local terms energy: -66.681615 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -4.563 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: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -94.107715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.107715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.107715 (E_RNA) where: Base-Base interactions energy: -35.248 where: short stacking energy: -25.476 Base-Backbone interact. energy: -0.036 local terms energy: -58.823869 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -84.060682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.060682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.060682 (E_RNA) where: Base-Base interactions energy: -25.107 where: short stacking energy: -22.510 Base-Backbone interact. energy: -0.006 local terms energy: -58.947704 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: 1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -267.399081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.399081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.399081 (E_RNA) where: Base-Base interactions energy: -191.604 where: short stacking energy: -71.864 Base-Backbone interact. energy: -0.826 local terms energy: -74.969130 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -11.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -254.689041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.689041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.689041 (E_RNA) where: Base-Base interactions energy: -171.435 where: short stacking energy: -72.475 Base-Backbone interact. energy: -0.259 local terms energy: -82.994279 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -232.303542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.303542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.303542 (E_RNA) where: Base-Base interactions energy: -154.501 where: short stacking energy: -67.413 Base-Backbone interact. energy: -0.096 local terms energy: -77.706432 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -12.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -180.657163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.657163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.657163 (E_RNA) where: Base-Base interactions energy: -123.993 where: short stacking energy: -49.586 Base-Backbone interact. energy: 2.700 local terms energy: -59.364752 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -226.031542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.031542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.031542 (E_RNA) where: Base-Base interactions energy: -148.559 where: short stacking energy: -64.759 Base-Backbone interact. energy: -0.249 local terms energy: -77.223585 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -16.469 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: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -160.160686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.160686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.160686 (E_RNA) where: Base-Base interactions energy: -98.981 where: short stacking energy: -43.268 Base-Backbone interact. energy: -0.135 local terms energy: -61.044550 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -94.957373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.957373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.957373 (E_RNA) where: Base-Base interactions energy: -34.198 where: short stacking energy: -34.198 Base-Backbone interact. energy: -0.148 local terms energy: -60.611630 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -10.875 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -3.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -99.214743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.214743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.214743 (E_RNA) where: Base-Base interactions energy: -41.132 where: short stacking energy: -31.768 Base-Backbone interact. energy: 0.438 local terms energy: -58.520972 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -2.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -96.346723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.346723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.346723 (E_RNA) where: Base-Base interactions energy: -36.355 where: short stacking energy: -36.355 Base-Backbone interact. energy: -0.091 local terms energy: -59.900777 where: bonds (distance) C4'-P energy: -10.323 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -6.580 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: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -94.182464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.182464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.182464 (E_RNA) where: Base-Base interactions energy: -34.330 where: short stacking energy: -27.920 Base-Backbone interact. energy: -0.507 local terms energy: -59.345423 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -4.434 tors. eta vs tors. theta energy: -5.753 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: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -271.510479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.510479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.510479 (E_RNA) where: Base-Base interactions energy: -189.873 where: short stacking energy: -74.967 Base-Backbone interact. energy: -0.368 local terms energy: -81.270331 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -16.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -266.964668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.964668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.964668 (E_RNA) where: Base-Base interactions energy: -183.368 where: short stacking energy: -68.678 Base-Backbone interact. energy: -2.000 local terms energy: -81.597231 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -17.627 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: 29 Temperature: 1.000000 Total energy: -234.218534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.218534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.218534 (E_RNA) where: Base-Base interactions energy: -152.819 where: short stacking energy: -70.096 Base-Backbone interact. energy: -0.053 local terms energy: -81.346479 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -232.730596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.730596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.730596 (E_RNA) where: Base-Base interactions energy: -155.414 where: short stacking energy: -74.567 Base-Backbone interact. energy: -0.205 local terms energy: -77.111145 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -173.330467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.330467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.330467 (E_RNA) where: Base-Base interactions energy: -98.125 where: short stacking energy: -52.453 Base-Backbone interact. energy: -1.964 local terms energy: -73.241445 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -148.204204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.204204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.204204 (E_RNA) where: Base-Base interactions energy: -94.944 where: short stacking energy: -45.709 Base-Backbone interact. energy: 0.477 local terms energy: -53.736881 where: bonds (distance) C4'-P energy: -6.327 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -11.411 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -8.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -104.645964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.645964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.645964 (E_RNA) where: Base-Base interactions energy: -37.274 where: short stacking energy: -37.274 Base-Backbone interact. energy: -0.057 local terms energy: -67.315403 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -88.284148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.284148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.284148 (E_RNA) where: Base-Base interactions energy: -32.678 where: short stacking energy: -29.913 Base-Backbone interact. energy: -0.256 local terms energy: -55.350398 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -1.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -95.450153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.450153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.450153 (E_RNA) where: Base-Base interactions energy: -39.076 where: short stacking energy: -30.794 Base-Backbone interact. energy: -0.174 local terms energy: -56.199737 where: bonds (distance) C4'-P energy: -10.050 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: 0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -92.212660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.212660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.212660 (E_RNA) where: Base-Base interactions energy: -33.671 where: short stacking energy: -33.671 Base-Backbone interact. energy: -0.128 local terms energy: -58.413758 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -8.138 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: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -269.464924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.464924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.464924 (E_RNA) where: Base-Base interactions energy: -187.235 where: short stacking energy: -68.444 Base-Backbone interact. energy: -1.210 local terms energy: -81.019594 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -273.448349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.448349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.448349 (E_RNA) where: Base-Base interactions energy: -190.277 where: short stacking energy: -76.574 Base-Backbone interact. energy: -0.857 local terms energy: -82.314408 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -14.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -229.496097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.496097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.496097 (E_RNA) where: Base-Base interactions energy: -148.146 where: short stacking energy: -66.419 Base-Backbone interact. energy: 0.116 local terms energy: -81.465367 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -17.917 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: 30 Temperature: 1.050000 Total energy: -220.334092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.334092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.334092 (E_RNA) where: Base-Base interactions energy: -149.062 where: short stacking energy: -67.010 Base-Backbone interact. energy: 0.100 local terms energy: -71.371879 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -177.468576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.468576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.468576 (E_RNA) where: Base-Base interactions energy: -102.961 where: short stacking energy: -66.216 Base-Backbone interact. energy: -0.387 local terms energy: -74.120767 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -177.889892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.889892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.889892 (E_RNA) where: Base-Base interactions energy: -99.990 where: short stacking energy: -58.477 Base-Backbone interact. energy: -0.305 local terms energy: -77.594819 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -14.150 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: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -106.845963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.845963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.845963 (E_RNA) where: Base-Base interactions energy: -43.862 where: short stacking energy: -43.862 Base-Backbone interact. energy: -0.419 local terms energy: -62.565070 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -6.991 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: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -119.513234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.513234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.513234 (E_RNA) where: Base-Base interactions energy: -61.585 where: short stacking energy: -53.141 Base-Backbone interact. energy: -0.040 local terms energy: -57.887828 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -9.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -94.692406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.692406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.692406 (E_RNA) where: Base-Base interactions energy: -29.484 where: short stacking energy: -26.615 Base-Backbone interact. energy: -0.129 local terms energy: -65.079623 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -8.826 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -5.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -77.911460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.911460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.911460 (E_RNA) where: Base-Base interactions energy: -13.715 where: short stacking energy: -13.023 Base-Backbone interact. energy: 0.664 local terms energy: -64.860780 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -13.688 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: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -264.183634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.183634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.183634 (E_RNA) where: Base-Base interactions energy: -185.776 where: short stacking energy: -66.608 Base-Backbone interact. energy: -1.156 local terms energy: -77.252205 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -16.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -261.745357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.745357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.745357 (E_RNA) where: Base-Base interactions energy: -180.338 where: short stacking energy: -70.821 Base-Backbone interact. energy: -1.265 local terms energy: -80.142932 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -12.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -228.317471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.317471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.317471 (E_RNA) where: Base-Base interactions energy: -151.694 where: short stacking energy: -73.715 Base-Backbone interact. energy: -0.174 local terms energy: -76.449665 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -216.238013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.238013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.238013 (E_RNA) where: Base-Base interactions energy: -141.492 where: short stacking energy: -61.128 Base-Backbone interact. energy: -0.101 local terms energy: -74.644567 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -10.336 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: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -188.758978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.758978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.758978 (E_RNA) where: Base-Base interactions energy: -123.156 where: short stacking energy: -52.716 Base-Backbone interact. energy: -0.354 local terms energy: -65.248722 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -163.687177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.687177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.687177 (E_RNA) where: Base-Base interactions energy: -88.370 where: short stacking energy: -37.341 Base-Backbone interact. energy: -2.050 local terms energy: -73.266512 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -122.511201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.511201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.511201 (E_RNA) where: Base-Base interactions energy: -51.311 where: short stacking energy: -51.311 Base-Backbone interact. energy: -0.040 local terms energy: -71.160434 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -10.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -137.419897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.419897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.419897 (E_RNA) where: Base-Base interactions energy: -78.912 where: short stacking energy: -34.462 Base-Backbone interact. energy: 2.542 local terms energy: -61.049941 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -10.838 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -7.292 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: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -90.364057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.364057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.364057 (E_RNA) where: Base-Base interactions energy: -32.382 where: short stacking energy: -32.019 Base-Backbone interact. energy: -0.203 local terms energy: -57.779122 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -0.852 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: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -86.110509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.110509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.110509 (E_RNA) where: Base-Base interactions energy: -27.225 where: short stacking energy: -19.163 Base-Backbone interact. energy: -0.162 local terms energy: -58.722713 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: 3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -266.795606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.795606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.795606 (E_RNA) where: Base-Base interactions energy: -181.421 where: short stacking energy: -73.693 Base-Backbone interact. energy: -0.571 local terms energy: -84.803784 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -17.247 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: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -262.873942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.873942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.873942 (E_RNA) where: Base-Base interactions energy: -179.523 where: short stacking energy: -65.901 Base-Backbone interact. energy: -0.201 local terms energy: -83.149965 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -221.552636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.552636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.552636 (E_RNA) where: Base-Base interactions energy: -146.422 where: short stacking energy: -67.458 Base-Backbone interact. energy: -1.416 local terms energy: -73.714203 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -14.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -228.472622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.472622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.472622 (E_RNA) where: Base-Base interactions energy: -144.541 where: short stacking energy: -63.870 Base-Backbone interact. energy: -0.248 local terms energy: -83.683053 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -17.493 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: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -166.509455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.509455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.509455 (E_RNA) where: Base-Base interactions energy: -92.529 where: short stacking energy: -38.437 Base-Backbone interact. energy: -1.803 local terms energy: -72.178096 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -159.020761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.020761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.020761 (E_RNA) where: Base-Base interactions energy: -83.346 where: short stacking energy: -38.405 Base-Backbone interact. energy: -1.476 local terms energy: -74.199509 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -9.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -165.798782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.798782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.798782 (E_RNA) where: Base-Base interactions energy: -87.281 where: short stacking energy: -51.815 Base-Backbone interact. energy: -0.819 local terms energy: -77.698731 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -13.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -103.739894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.739894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.739894 (E_RNA) where: Base-Base interactions energy: -44.012 where: short stacking energy: -41.841 Base-Backbone interact. energy: -0.467 local terms energy: -59.260862 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -97.807088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.807088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.807088 (E_RNA) where: Base-Base interactions energy: -43.490 where: short stacking energy: -43.187 Base-Backbone interact. energy: 2.297 local terms energy: -56.613714 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -100.189352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.189352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.189352 (E_RNA) where: Base-Base interactions energy: -45.222 where: short stacking energy: -39.190 Base-Backbone interact. energy: -0.062 local terms energy: -54.904673 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -268.530232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.530232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.530232 (E_RNA) where: Base-Base interactions energy: -178.490 where: short stacking energy: -69.316 Base-Backbone interact. energy: -2.365 local terms energy: -87.675266 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -281.395449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.395449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.395449 (E_RNA) where: Base-Base interactions energy: -194.642 where: short stacking energy: -73.667 Base-Backbone interact. energy: -0.434 local terms energy: -86.319078 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -18.979 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: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -228.078905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.078905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.078905 (E_RNA) where: Base-Base interactions energy: -152.246 where: short stacking energy: -65.203 Base-Backbone interact. energy: -0.114 local terms energy: -75.718550 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -12.093 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: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -188.457108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.457108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.457108 (E_RNA) where: Base-Base interactions energy: -112.399 where: short stacking energy: -56.807 Base-Backbone interact. energy: -1.074 local terms energy: -74.983605 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -12.798 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: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -211.289398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.289398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.289398 (E_RNA) where: Base-Base interactions energy: -138.396 where: short stacking energy: -57.276 Base-Backbone interact. energy: -0.405 local terms energy: -72.488878 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -11.724 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: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -161.319770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.319770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.319770 (E_RNA) where: Base-Base interactions energy: -100.760 where: short stacking energy: -53.222 Base-Backbone interact. energy: -0.309 local terms energy: -60.250849 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -10.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -170.657203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.657203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.657203 (E_RNA) where: Base-Base interactions energy: -101.259 where: short stacking energy: -47.047 Base-Backbone interact. energy: -0.251 local terms energy: -69.147150 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -93.721104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.721104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.721104 (E_RNA) where: Base-Base interactions energy: -32.650 where: short stacking energy: -32.650 Base-Backbone interact. energy: 0.487 local terms energy: -61.557666 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -87.675117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.675117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.675117 (E_RNA) where: Base-Base interactions energy: -30.886 where: short stacking energy: -28.210 Base-Backbone interact. energy: -0.091 local terms energy: -56.698439 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: 2.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -95.176496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.176496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.176496 (E_RNA) where: Base-Base interactions energy: -37.260 where: short stacking energy: -32.349 Base-Backbone interact. energy: -0.177 local terms energy: -57.738929 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -3.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -274.414669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.414669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.414669 (E_RNA) where: Base-Base interactions energy: -190.649 where: short stacking energy: -68.974 Base-Backbone interact. energy: -0.940 local terms energy: -82.825001 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -17.547 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -258.978253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.978253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.978253 (E_RNA) where: Base-Base interactions energy: -186.955 where: short stacking energy: -73.337 Base-Backbone interact. energy: -0.097 local terms energy: -71.926417 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -17.745 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: 34 Temperature: 1.000000 Total energy: -223.166099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.166099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.166099 (E_RNA) where: Base-Base interactions energy: -145.233 where: short stacking energy: -59.564 Base-Backbone interact. energy: -0.213 local terms energy: -77.720324 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -11.245 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: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -195.216134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.216134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.216134 (E_RNA) where: Base-Base interactions energy: -114.763 where: short stacking energy: -66.023 Base-Backbone interact. energy: -0.435 local terms energy: -80.018756 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -209.552009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.552009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.552009 (E_RNA) where: Base-Base interactions energy: -142.661 where: short stacking energy: -70.663 Base-Backbone interact. energy: -0.916 local terms energy: -65.975187 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -13.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -162.743653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.743653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.743653 (E_RNA) where: Base-Base interactions energy: -92.880 where: short stacking energy: -51.507 Base-Backbone interact. energy: -0.298 local terms energy: -69.565800 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -14.119 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: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -121.947045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.947045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.947045 (E_RNA) where: Base-Base interactions energy: -58.563 where: short stacking energy: -34.480 Base-Backbone interact. energy: -1.113 local terms energy: -62.270855 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -149.690578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.690578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.690578 (E_RNA) where: Base-Base interactions energy: -95.364 where: short stacking energy: -56.267 Base-Backbone interact. energy: -0.574 local terms energy: -53.753034 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -9.844 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -99.439687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.439687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.439687 (E_RNA) where: Base-Base interactions energy: -37.162 where: short stacking energy: -37.162 Base-Backbone interact. energy: -0.235 local terms energy: -62.042608 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -1.575 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: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -91.150047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.150047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.150047 (E_RNA) where: Base-Base interactions energy: -44.177 where: short stacking energy: -34.662 Base-Backbone interact. energy: -0.093 local terms energy: -46.879804 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: 0.924 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: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -274.713008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.713008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.713008 (E_RNA) where: Base-Base interactions energy: -188.181 where: short stacking energy: -74.648 Base-Backbone interact. energy: 0.031 local terms energy: -86.563157 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -259.705985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.705985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.705985 (E_RNA) where: Base-Base interactions energy: -183.140 where: short stacking energy: -66.968 Base-Backbone interact. energy: -0.818 local terms energy: -75.747678 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -12.417 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: 35 Temperature: 1.000000 Total energy: -227.060819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.060819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.060819 (E_RNA) where: Base-Base interactions energy: -149.393 where: short stacking energy: -64.594 Base-Backbone interact. energy: -0.221 local terms energy: -77.447212 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -13.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -221.543199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.543199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.543199 (E_RNA) where: Base-Base interactions energy: -144.250 where: short stacking energy: -61.748 Base-Backbone interact. energy: -0.106 local terms energy: -77.186932 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -18.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -170.210127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.210127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.210127 (E_RNA) where: Base-Base interactions energy: -99.442 where: short stacking energy: -50.192 Base-Backbone interact. energy: -0.007 local terms energy: -70.760630 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -11.692 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -10.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -151.993105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.993105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.993105 (E_RNA) where: Base-Base interactions energy: -88.807 where: short stacking energy: -51.976 Base-Backbone interact. energy: -0.369 local terms energy: -62.817003 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -112.756498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.756498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.756498 (E_RNA) where: Base-Base interactions energy: -55.353 where: short stacking energy: -37.657 Base-Backbone interact. energy: 1.977 local terms energy: -59.381016 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -97.155917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.155917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.155917 (E_RNA) where: Base-Base interactions energy: -46.155 where: short stacking energy: -34.902 Base-Backbone interact. energy: 0.267 local terms energy: -51.267620 where: bonds (distance) C4'-P energy: -5.314 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: 0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -89.546651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.546651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.546651 (E_RNA) where: Base-Base interactions energy: -30.399 where: short stacking energy: -26.341 Base-Backbone interact. energy: -0.196 local terms energy: -58.951511 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -0.604 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: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -84.198891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.198891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.198891 (E_RNA) where: Base-Base interactions energy: -31.280 where: short stacking energy: -26.502 Base-Backbone interact. energy: -0.104 local terms energy: -52.815231 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: 2.075 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: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -270.353270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.353270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.353270 (E_RNA) where: Base-Base interactions energy: -183.101 where: short stacking energy: -68.547 Base-Backbone interact. energy: -0.288 local terms energy: -86.964510 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -266.201359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.201359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.201359 (E_RNA) where: Base-Base interactions energy: -190.112 where: short stacking energy: -69.918 Base-Backbone interact. energy: -1.364 local terms energy: -74.725767 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -12.511 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: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -235.504622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.504622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.504622 (E_RNA) where: Base-Base interactions energy: -149.461 where: short stacking energy: -72.850 Base-Backbone interact. energy: -0.042 local terms energy: -86.002039 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -222.659394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.659394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.659394 (E_RNA) where: Base-Base interactions energy: -141.524 where: short stacking energy: -64.978 Base-Backbone interact. energy: -0.430 local terms energy: -80.705955 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -11.320 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: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -162.282293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.282293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.282293 (E_RNA) where: Base-Base interactions energy: -97.595 where: short stacking energy: -50.645 Base-Backbone interact. energy: -0.087 local terms energy: -64.599596 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -2.820 tors. eta vs tors. theta energy: -14.718 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: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -155.839997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.839997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.839997 (E_RNA) where: Base-Base interactions energy: -82.569 where: short stacking energy: -43.871 Base-Backbone interact. energy: -0.140 local terms energy: -73.131015 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -119.389965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.389965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.389965 (E_RNA) where: Base-Base interactions energy: -54.807 where: short stacking energy: -38.917 Base-Backbone interact. energy: -1.315 local terms energy: -63.267365 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -6.738 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: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -100.109139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.109139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.109139 (E_RNA) where: Base-Base interactions energy: -46.151 where: short stacking energy: -32.896 Base-Backbone interact. energy: -0.333 local terms energy: -53.624794 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -5.235 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -104.256423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.256423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.256423 (E_RNA) where: Base-Base interactions energy: -39.060 where: short stacking energy: -35.204 Base-Backbone interact. energy: -0.718 local terms energy: -64.478349 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: -9.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -82.452728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.452728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.452728 (E_RNA) where: Base-Base interactions energy: -28.724 where: short stacking energy: -28.724 Base-Backbone interact. energy: -0.148 local terms energy: -53.580126 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -8.777 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -3.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -275.758891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.758891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.758891 (E_RNA) where: Base-Base interactions energy: -188.738 where: short stacking energy: -71.268 Base-Backbone interact. energy: -0.835 local terms energy: -86.185962 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -264.081217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.081217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.081217 (E_RNA) where: Base-Base interactions energy: -181.646 where: short stacking energy: -69.847 Base-Backbone interact. energy: -0.128 local terms energy: -82.307646 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -245.065028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.065028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.065028 (E_RNA) where: Base-Base interactions energy: -157.463 where: short stacking energy: -78.960 Base-Backbone interact. energy: -0.082 local terms energy: -87.519870 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -228.012353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.012353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.012353 (E_RNA) where: Base-Base interactions energy: -150.903 where: short stacking energy: -73.024 Base-Backbone interact. energy: -0.969 local terms energy: -76.140792 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -14.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -164.144699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.144699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.144699 (E_RNA) where: Base-Base interactions energy: -94.533 where: short stacking energy: -51.719 Base-Backbone interact. energy: -0.104 local terms energy: -69.506954 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -11.204 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: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -165.146629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.146629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.146629 (E_RNA) where: Base-Base interactions energy: -97.081 where: short stacking energy: -49.263 Base-Backbone interact. energy: -1.153 local terms energy: -66.912808 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -9.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -94.077520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.077520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.077520 (E_RNA) where: Base-Base interactions energy: -36.537 where: short stacking energy: -33.034 Base-Backbone interact. energy: -0.277 local terms energy: -57.264272 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -96.278409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.278409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.278409 (E_RNA) where: Base-Base interactions energy: -45.553 where: short stacking energy: -34.205 Base-Backbone interact. energy: -0.018 local terms energy: -50.707281 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -8.358 flat angles P-C4'-P energy: -3.027 tors. eta vs tors. theta energy: -7.584 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: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -95.226833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.226833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.226833 (E_RNA) where: Base-Base interactions energy: -40.599 where: short stacking energy: -38.644 Base-Backbone interact. energy: -0.397 local terms energy: -54.231350 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -9.465 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -82.980741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.980741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.980741 (E_RNA) where: Base-Base interactions energy: -25.913 where: short stacking energy: -25.557 Base-Backbone interact. energy: 0.487 local terms energy: -57.555076 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -1.369 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: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -267.182213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.182213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.182213 (E_RNA) where: Base-Base interactions energy: -183.804 where: short stacking energy: -66.773 Base-Backbone interact. energy: -0.662 local terms energy: -82.716074 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -270.298524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.298524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.298524 (E_RNA) where: Base-Base interactions energy: -184.925 where: short stacking energy: -73.530 Base-Backbone interact. energy: -0.548 local terms energy: -84.825197 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -19.930 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: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -243.413618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.413618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.413618 (E_RNA) where: Base-Base interactions energy: -157.267 where: short stacking energy: -69.716 Base-Backbone interact. energy: -0.101 local terms energy: -86.045812 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -17.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -220.976966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.976966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.976966 (E_RNA) where: Base-Base interactions energy: -141.669 where: short stacking energy: -57.410 Base-Backbone interact. energy: -0.193 local terms energy: -79.114345 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -15.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -176.307615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.307615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.307615 (E_RNA) where: Base-Base interactions energy: -106.854 where: short stacking energy: -57.787 Base-Backbone interact. energy: -0.162 local terms energy: -69.292162 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -10.755 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -13.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -160.741546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.741546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.741546 (E_RNA) where: Base-Base interactions energy: -96.964 where: short stacking energy: -46.530 Base-Backbone interact. energy: 0.972 local terms energy: -64.749859 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -6.900 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: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -94.246117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.246117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.246117 (E_RNA) where: Base-Base interactions energy: -33.908 where: short stacking energy: -27.558 Base-Backbone interact. energy: -0.165 local terms energy: -60.172323 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -103.042471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.042471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.042471 (E_RNA) where: Base-Base interactions energy: -35.839 where: short stacking energy: -35.072 Base-Backbone interact. energy: -0.130 local terms energy: -67.072786 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -95.118994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.118994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.118994 (E_RNA) where: Base-Base interactions energy: -32.037 where: short stacking energy: -32.037 Base-Backbone interact. energy: -0.193 local terms energy: -62.889025 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -4.515 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: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -84.568684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.568684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.568684 (E_RNA) where: Base-Base interactions energy: -35.893 where: short stacking energy: -31.670 Base-Backbone interact. energy: -0.954 local terms energy: -47.721417 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -4.840 tors. eta vs tors. theta energy: -0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -271.992423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.992423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.992423 (E_RNA) where: Base-Base interactions energy: -184.348 where: short stacking energy: -66.327 Base-Backbone interact. energy: -2.196 local terms energy: -85.448596 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -262.491242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.491242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.491242 (E_RNA) where: Base-Base interactions energy: -179.398 where: short stacking energy: -72.234 Base-Backbone interact. energy: -0.481 local terms energy: -82.612773 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -5.097 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: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -231.977467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.977467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.977467 (E_RNA) where: Base-Base interactions energy: -155.087 where: short stacking energy: -73.326 Base-Backbone interact. energy: -0.299 local terms energy: -76.590879 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -227.680195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.680195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.680195 (E_RNA) where: Base-Base interactions energy: -154.440 where: short stacking energy: -70.567 Base-Backbone interact. energy: -0.339 local terms energy: -72.901279 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -13.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -137.522223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.522223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.522223 (E_RNA) where: Base-Base interactions energy: -86.420 where: short stacking energy: -25.829 Base-Backbone interact. energy: -0.373 local terms energy: -50.729975 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: 2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -166.965451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.965451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.965451 (E_RNA) where: Base-Base interactions energy: -98.463 where: short stacking energy: -53.383 Base-Backbone interact. energy: -0.181 local terms energy: -68.321763 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -12.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -106.258448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.258448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.258448 (E_RNA) where: Base-Base interactions energy: -40.365 where: short stacking energy: -40.365 Base-Backbone interact. energy: -0.029 local terms energy: -65.864562 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -4.854 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: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -93.562635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.562635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.562635 (E_RNA) where: Base-Base interactions energy: -37.111 where: short stacking energy: -25.973 Base-Backbone interact. energy: 0.137 local terms energy: -56.589161 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -6.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -88.284771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.284771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.284771 (E_RNA) where: Base-Base interactions energy: -32.078 where: short stacking energy: -28.101 Base-Backbone interact. energy: -1.364 local terms energy: -54.842765 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -0.184 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: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -90.868084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.868084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.868084 (E_RNA) where: Base-Base interactions energy: -33.818 where: short stacking energy: -33.818 Base-Backbone interact. energy: -0.217 local terms energy: -56.833142 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -4.676 tors. eta vs tors. theta energy: -2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -269.091552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.091552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.091552 (E_RNA) where: Base-Base interactions energy: -190.617 where: short stacking energy: -72.438 Base-Backbone interact. energy: -0.550 local terms energy: -77.925012 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -265.470207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.470207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.470207 (E_RNA) where: Base-Base interactions energy: -181.741 where: short stacking energy: -66.715 Base-Backbone interact. energy: -0.341 local terms energy: -83.387750 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -17.079 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: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -235.624321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.624321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.624321 (E_RNA) where: Base-Base interactions energy: -156.721 where: short stacking energy: -66.533 Base-Backbone interact. energy: -0.552 local terms energy: -78.351955 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -15.836 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: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -224.424094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.424094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.424094 (E_RNA) where: Base-Base interactions energy: -145.837 where: short stacking energy: -66.470 Base-Backbone interact. energy: -0.781 local terms energy: -77.806663 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -17.693 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: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -175.423342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.423342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.423342 (E_RNA) where: Base-Base interactions energy: -106.790 where: short stacking energy: -50.826 Base-Backbone interact. energy: -0.477 local terms energy: -68.156954 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -166.481329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.481329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.481329 (E_RNA) where: Base-Base interactions energy: -98.375 where: short stacking energy: -54.063 Base-Backbone interact. energy: -0.826 local terms energy: -67.279797 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -14.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -108.445617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.445617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.445617 (E_RNA) where: Base-Base interactions energy: -41.271 where: short stacking energy: -41.271 Base-Backbone interact. energy: -0.193 local terms energy: -66.981249 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -2.330 tors. eta vs tors. theta energy: -13.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -102.413053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.413053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.413053 (E_RNA) where: Base-Base interactions energy: -43.547 where: short stacking energy: -32.718 Base-Backbone interact. energy: 2.576 local terms energy: -61.442246 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -108.230952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.230952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.230952 (E_RNA) where: Base-Base interactions energy: -57.020 where: short stacking energy: -29.707 Base-Backbone interact. energy: -0.258 local terms energy: -50.952919 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -96.971661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.971661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.971661 (E_RNA) where: Base-Base interactions energy: -44.152 where: short stacking energy: -41.260 Base-Backbone interact. energy: -0.243 local terms energy: -52.576731 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -10.182 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -2.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -268.074484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.074484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.074484 (E_RNA) where: Base-Base interactions energy: -177.223 where: short stacking energy: -73.181 Base-Backbone interact. energy: -0.738 local terms energy: -90.113655 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -231.410249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.410249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.410249 (E_RNA) where: Base-Base interactions energy: -155.034 where: short stacking energy: -72.150 Base-Backbone interact. energy: -0.714 local terms energy: -75.661774 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -260.921777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.921777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.921777 (E_RNA) where: Base-Base interactions energy: -180.262 where: short stacking energy: -70.118 Base-Backbone interact. energy: -0.222 local terms energy: -80.437613 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -17.017 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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -218.790337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.790337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.790337 (E_RNA) where: Base-Base interactions energy: -135.267 where: short stacking energy: -59.478 Base-Backbone interact. energy: -0.049 local terms energy: -83.474425 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -19.701 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: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -186.439972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.439972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.439972 (E_RNA) where: Base-Base interactions energy: -126.347 where: short stacking energy: -44.066 Base-Backbone interact. energy: -0.931 local terms energy: -59.162071 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -9.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -165.852930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.852930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.852930 (E_RNA) where: Base-Base interactions energy: -98.381 where: short stacking energy: -43.684 Base-Backbone interact. energy: -0.255 local terms energy: -67.216757 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -6.714 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: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -104.792110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.792110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.792110 (E_RNA) where: Base-Base interactions energy: -42.617 where: short stacking energy: -37.533 Base-Backbone interact. energy: -0.709 local terms energy: -61.465630 where: bonds (distance) C4'-P energy: -9.315 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -99.796714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.796714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.796714 (E_RNA) where: Base-Base interactions energy: -30.267 where: short stacking energy: -29.482 Base-Backbone interact. energy: -0.395 local terms energy: -69.134632 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -2.173 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: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -129.281704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.281704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.281704 (E_RNA) where: Base-Base interactions energy: -67.474 where: short stacking energy: -34.692 Base-Backbone interact. energy: -0.357 local terms energy: -61.450740 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -10.629 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -80.213274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.213274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.213274 (E_RNA) where: Base-Base interactions energy: -21.453 where: short stacking energy: -20.912 Base-Backbone interact. energy: -0.128 local terms energy: -58.632346 where: bonds (distance) C4'-P energy: -8.762 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -3.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -273.285886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.285886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.285886 (E_RNA) where: Base-Base interactions energy: -195.096 where: short stacking energy: -75.369 Base-Backbone interact. energy: -0.369 local terms energy: -77.821610 where: bonds (distance) C4'-P energy: -10.256 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -228.992899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.992899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.992899 (E_RNA) where: Base-Base interactions energy: -152.238 where: short stacking energy: -65.850 Base-Backbone interact. energy: 0.559 local terms energy: -77.314430 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -11.204 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -16.518 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: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -260.079949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.079949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.079949 (E_RNA) where: Base-Base interactions energy: -183.962 where: short stacking energy: -76.044 Base-Backbone interact. energy: -0.221 local terms energy: -75.897507 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -18.475 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: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -243.654074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.654074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.654074 (E_RNA) where: Base-Base interactions energy: -163.772 where: short stacking energy: -76.407 Base-Backbone interact. energy: -1.171 local terms energy: -78.711948 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -170.950341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.950341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.950341 (E_RNA) where: Base-Base interactions energy: -97.248 where: short stacking energy: -48.823 Base-Backbone interact. energy: -0.189 local terms energy: -73.513878 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -9.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -158.396139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.396139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.396139 (E_RNA) where: Base-Base interactions energy: -94.921 where: short stacking energy: -51.519 Base-Backbone interact. energy: -1.414 local terms energy: -62.060925 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -104.248302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.248302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.248302 (E_RNA) where: Base-Base interactions energy: -43.175 where: short stacking energy: -43.175 Base-Backbone interact. energy: -0.194 local terms energy: -60.879670 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -99.426584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.426584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.426584 (E_RNA) where: Base-Base interactions energy: -39.943 where: short stacking energy: -31.354 Base-Backbone interact. energy: -0.331 local terms energy: -59.152160 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -121.059307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.059307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.059307 (E_RNA) where: Base-Base interactions energy: -70.931 where: short stacking energy: -40.944 Base-Backbone interact. energy: -0.829 local terms energy: -49.299553 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -5.742 flat angles P-C4'-P energy: -5.220 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -85.997895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.997895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.997895 (E_RNA) where: Base-Base interactions energy: -36.125 where: short stacking energy: -27.512 Base-Backbone interact. energy: -0.136 local terms energy: -49.737151 where: bonds (distance) C4'-P energy: -10.627 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -2.882 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: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -265.168545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.168545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.168545 (E_RNA) where: Base-Base interactions energy: -188.486 where: short stacking energy: -62.512 Base-Backbone interact. energy: -0.702 local terms energy: -75.980512 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -16.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -270.941622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.941622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.941622 (E_RNA) where: Base-Base interactions energy: -187.018 where: short stacking energy: -69.588 Base-Backbone interact. energy: -4.051 local terms energy: -79.872796 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -9.988 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: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -238.054160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.054160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.054160 (E_RNA) where: Base-Base interactions energy: -160.927 where: short stacking energy: -69.535 Base-Backbone interact. energy: -0.901 local terms energy: -76.225942 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -248.532533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.532533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.532533 (E_RNA) where: Base-Base interactions energy: -160.151 where: short stacking energy: -80.399 Base-Backbone interact. energy: -0.588 local terms energy: -87.793664 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -22.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -202.871295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.871295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.871295 (E_RNA) where: Base-Base interactions energy: -124.341 where: short stacking energy: -51.604 Base-Backbone interact. energy: -0.104 local terms energy: -78.425888 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -13.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -170.372291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.372291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.372291 (E_RNA) where: Base-Base interactions energy: -88.203 where: short stacking energy: -54.533 Base-Backbone interact. energy: -0.504 local terms energy: -81.665662 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -16.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -112.458300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.458300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.458300 (E_RNA) where: Base-Base interactions energy: -39.878 where: short stacking energy: -39.878 Base-Backbone interact. energy: -0.132 local terms energy: -72.448243 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -10.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -99.396327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.396327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.396327 (E_RNA) where: Base-Base interactions energy: -35.300 where: short stacking energy: -35.300 Base-Backbone interact. energy: 1.489 local terms energy: -65.585189 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -93.065581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.065581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.065581 (E_RNA) where: Base-Base interactions energy: -30.989 where: short stacking energy: -25.627 Base-Backbone interact. energy: -0.287 local terms energy: -61.789388 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -1.757 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: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -86.795568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.795568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.795568 (E_RNA) where: Base-Base interactions energy: -28.585 where: short stacking energy: -19.528 Base-Backbone interact. energy: -0.958 local terms energy: -57.252212 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -0.676 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: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -263.963721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.963721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.963721 (E_RNA) where: Base-Base interactions energy: -180.007 where: short stacking energy: -70.804 Base-Backbone interact. energy: -0.408 local terms energy: -83.549466 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -257.153153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.153153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.153153 (E_RNA) where: Base-Base interactions energy: -174.494 where: short stacking energy: -59.057 Base-Backbone interact. energy: -0.096 local terms energy: -82.562786 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -13.061 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: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -227.120548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.120548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.120548 (E_RNA) where: Base-Base interactions energy: -145.377 where: short stacking energy: -70.346 Base-Backbone interact. energy: -0.049 local terms energy: -81.694837 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -14.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -228.809834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.809834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.809834 (E_RNA) where: Base-Base interactions energy: -152.347 where: short stacking energy: -68.534 Base-Backbone interact. energy: -0.065 local terms energy: -76.397170 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -223.825432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.825432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.825432 (E_RNA) where: Base-Base interactions energy: -148.214 where: short stacking energy: -61.875 Base-Backbone interact. energy: -0.857 local terms energy: -74.754868 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -18.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -166.403840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.403840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.403840 (E_RNA) where: Base-Base interactions energy: -92.719 where: short stacking energy: -49.520 Base-Backbone interact. energy: -0.241 local terms energy: -73.443856 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -13.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -101.495258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.495258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.495258 (E_RNA) where: Base-Base interactions energy: -49.865 where: short stacking energy: -47.282 Base-Backbone interact. energy: -0.248 local terms energy: -51.382301 where: bonds (distance) C4'-P energy: -2.924 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -95.653558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.653558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.653558 (E_RNA) where: Base-Base interactions energy: -39.243 where: short stacking energy: -39.243 Base-Backbone interact. energy: 2.626 local terms energy: -59.036242 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -10.040 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -102.376284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.376284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.376284 (E_RNA) where: Base-Base interactions energy: -38.918 where: short stacking energy: -38.854 Base-Backbone interact. energy: -0.205 local terms energy: -63.253115 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -11.456 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: 44 Temperature: 1.350000 Total energy: -87.672612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.672612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.672612 (E_RNA) where: Base-Base interactions energy: -30.617 where: short stacking energy: -21.973 Base-Backbone interact. energy: 0.616 local terms energy: -57.670893 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -10.656 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: 3.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -265.202606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.202606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.202606 (E_RNA) where: Base-Base interactions energy: -186.774 where: short stacking energy: -67.739 Base-Backbone interact. energy: -1.655 local terms energy: -76.773623 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -15.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -235.303621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.303621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.303621 (E_RNA) where: Base-Base interactions energy: -147.973 where: short stacking energy: -65.949 Base-Backbone interact. energy: -1.035 local terms energy: -86.296065 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -257.156497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.156497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.156497 (E_RNA) where: Base-Base interactions energy: -180.590 where: short stacking energy: -63.955 Base-Backbone interact. energy: -0.326 local terms energy: -76.240941 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -14.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -237.190230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.190230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.190230 (E_RNA) where: Base-Base interactions energy: -153.803 where: short stacking energy: -72.769 Base-Backbone interact. energy: -0.047 local terms energy: -83.340030 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -10.653 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -228.244554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.244554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.244554 (E_RNA) where: Base-Base interactions energy: -150.495 where: short stacking energy: -68.617 Base-Backbone interact. energy: -0.292 local terms energy: -77.457322 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -17.566 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: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -151.944699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.944699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.944699 (E_RNA) where: Base-Base interactions energy: -89.805 where: short stacking energy: -51.435 Base-Backbone interact. energy: -0.572 local terms energy: -61.567387 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -6.183 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: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -109.068829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.068829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.068829 (E_RNA) where: Base-Base interactions energy: -51.268 where: short stacking energy: -40.251 Base-Backbone interact. energy: -0.349 local terms energy: -57.452244 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -9.936 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -108.195955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.195955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.195955 (E_RNA) where: Base-Base interactions energy: -52.749 where: short stacking energy: -40.846 Base-Backbone interact. energy: -0.070 local terms energy: -55.377841 where: bonds (distance) C4'-P energy: -10.547 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -9.978 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: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -94.921016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.921016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.921016 (E_RNA) where: Base-Base interactions energy: -36.289 where: short stacking energy: -35.619 Base-Backbone interact. energy: -1.024 local terms energy: -57.607761 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: -3.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -93.347260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.347260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.347260 (E_RNA) where: Base-Base interactions energy: -38.418 where: short stacking energy: -26.374 Base-Backbone interact. energy: -0.519 local terms energy: -54.409888 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: 2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -264.873397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.873397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.873397 (E_RNA) where: Base-Base interactions energy: -186.546 where: short stacking energy: -64.182 Base-Backbone interact. energy: -0.423 local terms energy: -77.904643 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -15.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -239.956333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.956333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.956333 (E_RNA) where: Base-Base interactions energy: -155.007 where: short stacking energy: -71.528 Base-Backbone interact. energy: -0.286 local terms energy: -84.663500 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -264.526435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.526435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.526435 (E_RNA) where: Base-Base interactions energy: -181.914 where: short stacking energy: -67.297 Base-Backbone interact. energy: 0.026 local terms energy: -82.638891 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -235.746870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.746870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.746870 (E_RNA) where: Base-Base interactions energy: -157.143 where: short stacking energy: -64.751 Base-Backbone interact. energy: -0.490 local terms energy: -78.113662 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -21.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -210.697459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.697459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.697459 (E_RNA) where: Base-Base interactions energy: -133.926 where: short stacking energy: -72.110 Base-Backbone interact. energy: -0.290 local terms energy: -76.481061 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -9.549 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -157.083294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.083294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.083294 (E_RNA) where: Base-Base interactions energy: -86.344 where: short stacking energy: -48.097 Base-Backbone interact. energy: -0.480 local terms energy: -70.260168 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -5.098 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: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -134.535064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.535064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.535064 (E_RNA) where: Base-Base interactions energy: -65.780 where: short stacking energy: -37.737 Base-Backbone interact. energy: -0.045 local terms energy: -68.709914 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -6.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -103.161904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.161904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.161904 (E_RNA) where: Base-Base interactions energy: -36.686 where: short stacking energy: -36.686 Base-Backbone interact. energy: -0.014 local terms energy: -66.461886 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -116.567304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.567304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.567304 (E_RNA) where: Base-Base interactions energy: -57.875 where: short stacking energy: -19.715 Base-Backbone interact. energy: 0.172 local terms energy: -58.864622 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: 3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -81.633859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.633859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.633859 (E_RNA) where: Base-Base interactions energy: -24.531 where: short stacking energy: -24.500 Base-Backbone interact. energy: -0.469 local terms energy: -56.633804 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -2.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -256.873364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.873364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.873364 (E_RNA) where: Base-Base interactions energy: -181.582 where: short stacking energy: -70.898 Base-Backbone interact. energy: 2.871 local terms energy: -78.162199 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -14.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -274.983164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.983164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.983164 (E_RNA) where: Base-Base interactions energy: -188.810 where: short stacking energy: -64.510 Base-Backbone interact. energy: -0.971 local terms energy: -85.202801 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -18.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -232.008884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.008884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.008884 (E_RNA) where: Base-Base interactions energy: -151.775 where: short stacking energy: -68.987 Base-Backbone interact. energy: -0.569 local terms energy: -79.665676 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -228.592216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.592216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.592216 (E_RNA) where: Base-Base interactions energy: -149.855 where: short stacking energy: -63.755 Base-Backbone interact. energy: -0.900 local terms energy: -77.836996 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -217.951280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.951280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.951280 (E_RNA) where: Base-Base interactions energy: -139.868 where: short stacking energy: -70.371 Base-Backbone interact. energy: -0.003 local terms energy: -78.080585 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -154.548986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.548986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.548986 (E_RNA) where: Base-Base interactions energy: -104.653 where: short stacking energy: -54.497 Base-Backbone interact. energy: -0.198 local terms energy: -49.698441 where: bonds (distance) C4'-P energy: -11.699 bonds (distance) P-C4' energy: -11.691 flat angles C4'-P-C4' energy: -6.577 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -113.257176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.257176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.257176 (E_RNA) where: Base-Base interactions energy: -56.336 where: short stacking energy: -39.159 Base-Backbone interact. energy: -0.175 local terms energy: -56.745859 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -106.379791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.379791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.379791 (E_RNA) where: Base-Base interactions energy: -45.932 where: short stacking energy: -34.409 Base-Backbone interact. energy: 0.307 local terms energy: -60.753909 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -89.143522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.143522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.143522 (E_RNA) where: Base-Base interactions energy: -34.201 where: short stacking energy: -34.644 Base-Backbone interact. energy: -0.356 local terms energy: -54.586966 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -7.266 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -6.397 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: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -88.684678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.684678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.684678 (E_RNA) where: Base-Base interactions energy: -33.078 where: short stacking energy: -33.078 Base-Backbone interact. energy: -0.296 local terms energy: -55.311022 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -3.281 tors. eta vs tors. theta energy: -5.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -270.069565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.069565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.069565 (E_RNA) where: Base-Base interactions energy: -188.474 where: short stacking energy: -72.193 Base-Backbone interact. energy: -0.425 local terms energy: -81.170636 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -246.044598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.044598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.044598 (E_RNA) where: Base-Base interactions energy: -173.310 where: short stacking energy: -70.404 Base-Backbone interact. energy: -0.566 local terms energy: -72.168042 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -15.109 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: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -240.410482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.410482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.410482 (E_RNA) where: Base-Base interactions energy: -154.765 where: short stacking energy: -64.602 Base-Backbone interact. energy: -1.232 local terms energy: -84.413812 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -18.702 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: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -221.270277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.270277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.270277 (E_RNA) where: Base-Base interactions energy: -145.858 where: short stacking energy: -67.665 Base-Backbone interact. energy: -0.724 local terms energy: -74.687957 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -13.920 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: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -212.718219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.718219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.718219 (E_RNA) where: Base-Base interactions energy: -135.862 where: short stacking energy: -66.056 Base-Backbone interact. energy: -0.025 local terms energy: -76.832012 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -141.113483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.113483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.113483 (E_RNA) where: Base-Base interactions energy: -71.275 where: short stacking energy: -38.467 Base-Backbone interact. energy: -0.636 local terms energy: -69.202648 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -8.140 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: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -106.411981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.411981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.411981 (E_RNA) where: Base-Base interactions energy: -42.580 where: short stacking energy: -37.186 Base-Backbone interact. energy: 0.425 local terms energy: -64.257710 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -10.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -106.472523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.472523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.472523 (E_RNA) where: Base-Base interactions energy: -40.007 where: short stacking energy: -27.413 Base-Backbone interact. energy: 0.625 local terms energy: -67.091445 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -4.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -96.893800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.893800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.893800 (E_RNA) where: Base-Base interactions energy: -32.218 where: short stacking energy: -31.769 Base-Backbone interact. energy: -0.553 local terms energy: -64.122184 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: 0.542 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: 48 Temperature: 1.350000 Total energy: -87.892118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.892118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.892118 (E_RNA) where: Base-Base interactions energy: -37.960 where: short stacking energy: -37.960 Base-Backbone interact. energy: -0.331 local terms energy: -49.601428 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -7.970 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -3.132 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: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -270.899164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.899164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.899164 (E_RNA) where: Base-Base interactions energy: -189.806 where: short stacking energy: -66.244 Base-Backbone interact. energy: -0.789 local terms energy: -80.304151 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -15.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -237.809673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.809673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.809673 (E_RNA) where: Base-Base interactions energy: -163.655 where: short stacking energy: -65.361 Base-Backbone interact. energy: -0.719 local terms energy: -73.435197 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -16.118 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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -245.003010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.003010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.003010 (E_RNA) where: Base-Base interactions energy: -172.887 where: short stacking energy: -63.730 Base-Backbone interact. energy: -1.964 local terms energy: -70.151571 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -11.649 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: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -232.415410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.415410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.415410 (E_RNA) where: Base-Base interactions energy: -158.274 where: short stacking energy: -73.492 Base-Backbone interact. energy: -0.906 local terms energy: -73.235195 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -222.820403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.820403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.820403 (E_RNA) where: Base-Base interactions energy: -142.406 where: short stacking energy: -68.132 Base-Backbone interact. energy: -0.111 local terms energy: -80.303205 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -17.224 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: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -167.431895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.431895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.431895 (E_RNA) where: Base-Base interactions energy: -98.166 where: short stacking energy: -53.282 Base-Backbone interact. energy: -0.146 local terms energy: -69.120070 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -13.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -96.688895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.688895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.688895 (E_RNA) where: Base-Base interactions energy: -47.174 where: short stacking energy: -29.885 Base-Backbone interact. energy: 0.331 local terms energy: -49.845801 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -3.354 tors. eta vs tors. theta energy: -1.927 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: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -104.196507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.196507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.196507 (E_RNA) where: Base-Base interactions energy: -43.284 where: short stacking energy: -43.284 Base-Backbone interact. energy: -1.067 local terms energy: -59.845589 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -8.385 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -6.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -88.905450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.905450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.905450 (E_RNA) where: Base-Base interactions energy: -31.760 where: short stacking energy: -29.786 Base-Backbone interact. energy: 0.762 local terms energy: -57.907905 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: 1.010 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: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -88.681229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.681229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.681229 (E_RNA) where: Base-Base interactions energy: -30.518 where: short stacking energy: -25.456 Base-Backbone interact. energy: 0.037 local terms energy: -58.200225 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -10.161 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: 0.652 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: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -281.385266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.385266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.385266 (E_RNA) where: Base-Base interactions energy: -193.352 where: short stacking energy: -72.855 Base-Backbone interact. energy: -0.010 local terms energy: -88.023849 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -20.783 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: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -237.912956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.912956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.912956 (E_RNA) where: Base-Base interactions energy: -154.228 where: short stacking energy: -63.375 Base-Backbone interact. energy: -0.292 local terms energy: -83.392354 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -235.828718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.828718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.828718 (E_RNA) where: Base-Base interactions energy: -152.425 where: short stacking energy: -63.694 Base-Backbone interact. energy: -0.477 local terms energy: -82.926559 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -237.147398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.147398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.147398 (E_RNA) where: Base-Base interactions energy: -161.506 where: short stacking energy: -69.165 Base-Backbone interact. energy: -0.288 local terms energy: -75.353919 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -13.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -173.922002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.922002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.922002 (E_RNA) where: Base-Base interactions energy: -93.904 where: short stacking energy: -54.265 Base-Backbone interact. energy: -0.152 local terms energy: -79.866671 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -205.410465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.410465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.410465 (E_RNA) where: Base-Base interactions energy: -132.125 where: short stacking energy: -58.869 Base-Backbone interact. energy: 0.098 local terms energy: -73.383326 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -12.394 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: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -122.712822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.712822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.712822 (E_RNA) where: Base-Base interactions energy: -61.361 where: short stacking energy: -28.005 Base-Backbone interact. energy: -0.042 local terms energy: -61.309463 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -10.476 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -7.993 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: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -98.511821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.511821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.511821 (E_RNA) where: Base-Base interactions energy: -52.162 where: short stacking energy: -39.371 Base-Backbone interact. energy: -0.232 local terms energy: -46.118045 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: 1.359 tors. eta vs tors. theta energy: -3.313 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: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -87.333425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.333425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.333425 (E_RNA) where: Base-Base interactions energy: -33.136 where: short stacking energy: -28.858 Base-Backbone interact. energy: -0.010 local terms energy: -54.188003 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: 0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -86.646102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.646102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.646102 (E_RNA) where: Base-Base interactions energy: -33.959 where: short stacking energy: -30.387 Base-Backbone interact. energy: 0.878 local terms energy: -53.565358 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -11.966 flat angles C4'-P-C4' energy: -8.875 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -269.861975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.861975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.861975 (E_RNA) where: Base-Base interactions energy: -192.618 where: short stacking energy: -71.842 Base-Backbone interact. energy: -0.805 local terms energy: -76.439274 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -17.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -239.307743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.307743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.307743 (E_RNA) where: Base-Base interactions energy: -149.373 where: short stacking energy: -71.396 Base-Backbone interact. energy: -0.019 local terms energy: -89.915610 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -234.262732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.262732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.262732 (E_RNA) where: Base-Base interactions energy: -159.161 where: short stacking energy: -68.042 Base-Backbone interact. energy: -0.368 local terms energy: -74.733434 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: 1.154 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -235.914286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.914286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.914286 (E_RNA) where: Base-Base interactions energy: -162.142 where: short stacking energy: -66.332 Base-Backbone interact. energy: -0.279 local terms energy: -73.493619 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -14.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -165.103246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.103246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.103246 (E_RNA) where: Base-Base interactions energy: -106.122 where: short stacking energy: -53.279 Base-Backbone interact. energy: 0.744 local terms energy: -59.725746 where: bonds (distance) C4'-P energy: -10.619 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -11.182 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -12.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -209.647848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.647848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.647848 (E_RNA) where: Base-Base interactions energy: -137.991 where: short stacking energy: -64.869 Base-Backbone interact. energy: -0.306 local terms energy: -71.350376 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -15.398 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: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -123.261904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.261904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.261904 (E_RNA) where: Base-Base interactions energy: -53.666 where: short stacking energy: -37.620 Base-Backbone interact. energy: -0.113 local terms energy: -69.482848 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -10.557 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -8.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -103.066340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.066340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.066340 (E_RNA) where: Base-Base interactions energy: -49.266 where: short stacking energy: -35.656 Base-Backbone interact. energy: -0.310 local terms energy: -53.490399 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -4.256 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: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -95.550027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.550027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.550027 (E_RNA) where: Base-Base interactions energy: -46.229 where: short stacking energy: -22.144 Base-Backbone interact. energy: -0.177 local terms energy: -49.143884 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: 1.721 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: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -84.373569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.373569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.373569 (E_RNA) where: Base-Base interactions energy: -28.403 where: short stacking energy: -27.740 Base-Backbone interact. energy: -0.318 local terms energy: -55.653019 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: 3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -252.232877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.232877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.232877 (E_RNA) where: Base-Base interactions energy: -166.801 where: short stacking energy: -80.639 Base-Backbone interact. energy: -1.699 local terms energy: -83.732455 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -20.827 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: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -263.784130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.784130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.784130 (E_RNA) where: Base-Base interactions energy: -187.830 where: short stacking energy: -62.856 Base-Backbone interact. energy: -0.653 local terms energy: -75.301480 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -17.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -222.070440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.070440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.070440 (E_RNA) where: Base-Base interactions energy: -146.123 where: short stacking energy: -63.264 Base-Backbone interact. energy: 0.085 local terms energy: -76.032868 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -17.498 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: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -212.478042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.478042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.478042 (E_RNA) where: Base-Base interactions energy: -136.611 where: short stacking energy: -60.594 Base-Backbone interact. energy: -0.075 local terms energy: -75.791780 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -10.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -222.224570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.224570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.224570 (E_RNA) where: Base-Base interactions energy: -141.759 where: short stacking energy: -70.087 Base-Backbone interact. energy: -0.020 local terms energy: -80.445461 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -157.238348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.238348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.238348 (E_RNA) where: Base-Base interactions energy: -83.955 where: short stacking energy: -47.236 Base-Backbone interact. energy: -1.481 local terms energy: -71.801902 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -16.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -112.870471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.870471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.870471 (E_RNA) where: Base-Base interactions energy: -51.275 where: short stacking energy: -42.450 Base-Backbone interact. energy: -0.848 local terms energy: -60.747253 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -8.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -93.753932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.753932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.753932 (E_RNA) where: Base-Base interactions energy: -40.878 where: short stacking energy: -24.080 Base-Backbone interact. energy: -1.768 local terms energy: -51.107930 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: 2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -110.144347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.144347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.144347 (E_RNA) where: Base-Base interactions energy: -44.866 where: short stacking energy: -44.866 Base-Backbone interact. energy: -0.074 local terms energy: -65.204876 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -4.977 tors. eta vs tors. theta energy: -15.304 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: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -89.390189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.390189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.390189 (E_RNA) where: Base-Base interactions energy: -37.716 where: short stacking energy: -26.888 Base-Backbone interact. energy: 0.226 local terms energy: -51.899877 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -1.909 tors. eta vs tors. theta energy: 0.579 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: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -244.600500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.600500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.600500 (E_RNA) where: Base-Base interactions energy: -162.350 where: short stacking energy: -76.098 Base-Backbone interact. energy: -0.165 local terms energy: -82.086331 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -19.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -268.679572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.679572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.679572 (E_RNA) where: Base-Base interactions energy: -193.464 where: short stacking energy: -64.487 Base-Backbone interact. energy: -0.917 local terms energy: -74.298136 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: -15.518 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: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -236.795537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.795537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.795537 (E_RNA) where: Base-Base interactions energy: -159.571 where: short stacking energy: -65.225 Base-Backbone interact. energy: -0.511 local terms energy: -76.713507 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -227.865702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.865702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.865702 (E_RNA) where: Base-Base interactions energy: -146.361 where: short stacking energy: -77.428 Base-Backbone interact. energy: -0.010 local terms energy: -81.495079 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -20.448 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: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -202.266910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.266910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.266910 (E_RNA) where: Base-Base interactions energy: -128.819 where: short stacking energy: -48.772 Base-Backbone interact. energy: -0.359 local terms energy: -73.088339 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -12.754 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: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -158.182335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.182335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.182335 (E_RNA) where: Base-Base interactions energy: -91.462 where: short stacking energy: -50.559 Base-Backbone interact. energy: 0.612 local terms energy: -67.332190 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -12.360 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: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -118.828431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.828431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.828431 (E_RNA) where: Base-Base interactions energy: -54.286 where: short stacking energy: -54.213 Base-Backbone interact. energy: -0.005 local terms energy: -64.538271 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -115.240029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.240029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.240029 (E_RNA) where: Base-Base interactions energy: -53.971 where: short stacking energy: -53.971 Base-Backbone interact. energy: -0.011 local terms energy: -61.258255 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -10.539 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -93.712596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.712596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.712596 (E_RNA) where: Base-Base interactions energy: -39.064 where: short stacking energy: -33.264 Base-Backbone interact. energy: -0.079 local terms energy: -54.569712 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -2.139 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: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -94.174319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.174319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.174319 (E_RNA) where: Base-Base interactions energy: -38.149 where: short stacking energy: -36.571 Base-Backbone interact. energy: -0.238 local terms energy: -55.787175 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -3.138 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: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -270.912919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.912919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.912919 (E_RNA) where: Base-Base interactions energy: -188.905 where: short stacking energy: -65.356 Base-Backbone interact. energy: -0.086 local terms energy: -81.921853 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -17.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -229.838247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.838247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.838247 (E_RNA) where: Base-Base interactions energy: -151.541 where: short stacking energy: -60.719 Base-Backbone interact. energy: -0.244 local terms energy: -78.053299 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -11.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -228.337880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.337880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.337880 (E_RNA) where: Base-Base interactions energy: -146.601 where: short stacking energy: -75.387 Base-Backbone interact. energy: -0.043 local terms energy: -81.694561 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -237.366771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.366771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.366771 (E_RNA) where: Base-Base interactions energy: -165.188 where: short stacking energy: -69.075 Base-Backbone interact. energy: -0.334 local terms energy: -71.844226 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -219.890125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.890125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.890125 (E_RNA) where: Base-Base interactions energy: -140.662 where: short stacking energy: -61.630 Base-Backbone interact. energy: -0.025 local terms energy: -79.203631 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -12.370 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: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -159.451323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.451323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.451323 (E_RNA) where: Base-Base interactions energy: -90.475 where: short stacking energy: -46.627 Base-Backbone interact. energy: -1.015 local terms energy: -67.961777 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -11.444 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -9.315 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: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -105.868086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.868086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.868086 (E_RNA) where: Base-Base interactions energy: -51.804 where: short stacking energy: -30.206 Base-Backbone interact. energy: -0.792 local terms energy: -53.272212 where: bonds (distance) C4'-P energy: -9.622 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -7.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -99.674301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.674301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.674301 (E_RNA) where: Base-Base interactions energy: -29.028 where: short stacking energy: -25.219 Base-Backbone interact. energy: -0.369 local terms energy: -70.277362 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -101.124072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.124072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.124072 (E_RNA) where: Base-Base interactions energy: -47.837 where: short stacking energy: -37.515 Base-Backbone interact. energy: 0.618 local terms energy: -53.904989 where: bonds (distance) C4'-P energy: -10.119 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -5.244 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: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -98.526835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.526835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.526835 (E_RNA) where: Base-Base interactions energy: -34.873 where: short stacking energy: -34.713 Base-Backbone interact. energy: 1.163 local terms energy: -64.816604 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -10.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -273.955876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.955876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.955876 (E_RNA) where: Base-Base interactions energy: -195.924 where: short stacking energy: -68.979 Base-Backbone interact. energy: -0.567 local terms energy: -77.464741 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -230.837320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.837320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.837320 (E_RNA) where: Base-Base interactions energy: -142.552 where: short stacking energy: -73.029 Base-Backbone interact. energy: -0.557 local terms energy: -87.728537 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -21.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -227.788548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.788548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.788548 (E_RNA) where: Base-Base interactions energy: -150.718 where: short stacking energy: -66.916 Base-Backbone interact. energy: -0.145 local terms energy: -76.926129 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -18.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -233.593790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.593790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.593790 (E_RNA) where: Base-Base interactions energy: -152.313 where: short stacking energy: -75.879 Base-Backbone interact. energy: 1.794 local terms energy: -83.074120 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -235.607253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.607253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.607253 (E_RNA) where: Base-Base interactions energy: -151.187 where: short stacking energy: -61.816 Base-Backbone interact. energy: -0.841 local terms energy: -83.579592 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -18.330 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: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -163.853996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.853996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.853996 (E_RNA) where: Base-Base interactions energy: -91.567 where: short stacking energy: -54.335 Base-Backbone interact. energy: -0.732 local terms energy: -71.555568 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -101.466395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.466395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.466395 (E_RNA) where: Base-Base interactions energy: -33.902 where: short stacking energy: -31.537 Base-Backbone interact. energy: 0.322 local terms energy: -67.886159 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -3.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -100.495920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.495920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.495920 (E_RNA) where: Base-Base interactions energy: -39.633 where: short stacking energy: -35.980 Base-Backbone interact. energy: -0.138 local terms energy: -60.724610 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -4.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -98.368833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.368833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.368833 (E_RNA) where: Base-Base interactions energy: -46.636 where: short stacking energy: -29.773 Base-Backbone interact. energy: -0.125 local terms energy: -51.607945 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -8.418 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -91.815111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.815111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.815111 (E_RNA) where: Base-Base interactions energy: -55.308 where: short stacking energy: -23.029 Base-Backbone interact. energy: -0.023 local terms energy: -36.483947 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -10.390 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -0.561 tors. eta vs tors. theta energy: 4.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -279.181816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.181816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.181816 (E_RNA) where: Base-Base interactions energy: -198.260 where: short stacking energy: -76.629 Base-Backbone interact. energy: -0.253 local terms energy: -80.668458 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -243.485099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.485099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.485099 (E_RNA) where: Base-Base interactions energy: -155.277 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.068 local terms energy: -88.140013 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -24.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -233.530725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.530725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.530725 (E_RNA) where: Base-Base interactions energy: -153.656 where: short stacking energy: -67.225 Base-Backbone interact. energy: -0.727 local terms energy: -79.147886 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -224.413365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.413365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.413365 (E_RNA) where: Base-Base interactions energy: -150.517 where: short stacking energy: -65.193 Base-Backbone interact. energy: 0.632 local terms energy: -74.528668 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -16.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -234.271329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.271329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.271329 (E_RNA) where: Base-Base interactions energy: -160.053 where: short stacking energy: -66.215 Base-Backbone interact. energy: -0.599 local terms energy: -73.618969 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -173.358816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.358816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.358816 (E_RNA) where: Base-Base interactions energy: -106.328 where: short stacking energy: -55.716 Base-Backbone interact. energy: -0.196 local terms energy: -66.834372 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -8.784 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -4.867 tors. eta vs tors. theta energy: -13.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -151.920813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.920813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.920813 (E_RNA) where: Base-Base interactions energy: -84.142 where: short stacking energy: -37.016 Base-Backbone interact. energy: -0.829 local terms energy: -66.950491 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -10.578 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: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -99.483721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.483721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.483721 (E_RNA) where: Base-Base interactions energy: -46.574 where: short stacking energy: -42.716 Base-Backbone interact. energy: -0.116 local terms energy: -52.793680 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -8.911 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -6.958 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: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -101.946816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.946816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.946816 (E_RNA) where: Base-Base interactions energy: -41.278 where: short stacking energy: -37.342 Base-Backbone interact. energy: -0.251 local terms energy: -60.417464 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -104.196125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.196125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.196125 (E_RNA) where: Base-Base interactions energy: -52.617 where: short stacking energy: -27.136 Base-Backbone interact. energy: -0.053 local terms energy: -51.526119 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -268.901294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.901294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.901294 (E_RNA) where: Base-Base interactions energy: -185.427 where: short stacking energy: -75.140 Base-Backbone interact. energy: -0.426 local terms energy: -83.048370 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -247.096265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.096265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.096265 (E_RNA) where: Base-Base interactions energy: -160.599 where: short stacking energy: -85.045 Base-Backbone interact. energy: -0.116 local terms energy: -86.380818 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -229.350081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.350081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.350081 (E_RNA) where: Base-Base interactions energy: -150.479 where: short stacking energy: -65.910 Base-Backbone interact. energy: 2.288 local terms energy: -81.158334 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -13.346 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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -237.926149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.926149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.926149 (E_RNA) where: Base-Base interactions energy: -160.616 where: short stacking energy: -64.800 Base-Backbone interact. energy: -0.014 local terms energy: -77.295799 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -5.361 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -217.168761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.168761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.168761 (E_RNA) where: Base-Base interactions energy: -144.204 where: short stacking energy: -70.322 Base-Backbone interact. energy: -0.135 local terms energy: -72.830143 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -16.700 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: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -189.639772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.639772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.639772 (E_RNA) where: Base-Base interactions energy: -119.808 where: short stacking energy: -52.637 Base-Backbone interact. energy: 0.283 local terms energy: -70.114699 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -151.145043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.145043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.145043 (E_RNA) where: Base-Base interactions energy: -91.688 where: short stacking energy: -49.232 Base-Backbone interact. energy: -0.242 local terms energy: -59.214984 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -6.479 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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -106.624168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.624168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.624168 (E_RNA) where: Base-Base interactions energy: -34.227 where: short stacking energy: -34.227 Base-Backbone interact. energy: -0.076 local terms energy: -72.321151 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -9.789 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: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -90.375557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.375557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.375557 (E_RNA) where: Base-Base interactions energy: -35.135 where: short stacking energy: -34.214 Base-Backbone interact. energy: -0.099 local terms energy: -55.141594 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -3.770 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -87.548071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.548071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.548071 (E_RNA) where: Base-Base interactions energy: -29.306 where: short stacking energy: -27.896 Base-Backbone interact. energy: 1.057 local terms energy: -59.298967 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: 0.923 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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -271.670457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.670457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.670457 (E_RNA) where: Base-Base interactions energy: -196.785 where: short stacking energy: -74.165 Base-Backbone interact. energy: -0.503 local terms energy: -74.382930 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -248.706945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.706945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.706945 (E_RNA) where: Base-Base interactions energy: -165.094 where: short stacking energy: -71.050 Base-Backbone interact. energy: -0.165 local terms energy: -83.447991 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -225.297857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.297857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.297857 (E_RNA) where: Base-Base interactions energy: -148.465 where: short stacking energy: -57.000 Base-Backbone interact. energy: -0.629 local terms energy: -76.203500 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -14.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -223.892681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.892681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.892681 (E_RNA) where: Base-Base interactions energy: -149.824 where: short stacking energy: -57.062 Base-Backbone interact. energy: -0.611 local terms energy: -73.458098 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -14.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -205.088406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.088406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.088406 (E_RNA) where: Base-Base interactions energy: -130.363 where: short stacking energy: -60.691 Base-Backbone interact. energy: -0.165 local terms energy: -74.560905 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -14.376 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: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -212.750000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.750000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.750000 (E_RNA) where: Base-Base interactions energy: -141.754 where: short stacking energy: -58.916 Base-Backbone interact. energy: -0.787 local terms energy: -70.208463 where: bonds (distance) C4'-P energy: -9.879 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -13.385 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -106.175553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.175553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.175553 (E_RNA) where: Base-Base interactions energy: -47.622 where: short stacking energy: -48.303 Base-Backbone interact. energy: -0.011 local terms energy: -58.542199 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -3.488 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -135.814143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.814143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.814143 (E_RNA) where: Base-Base interactions energy: -71.802 where: short stacking energy: -41.893 Base-Backbone interact. energy: -0.570 local terms energy: -63.441880 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -6.127 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: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -99.442555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.442555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.442555 (E_RNA) where: Base-Base interactions energy: -32.822 where: short stacking energy: -26.151 Base-Backbone interact. energy: -0.242 local terms energy: -66.378583 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: 1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -90.774088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.774088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.774088 (E_RNA) where: Base-Base interactions energy: -28.864 where: short stacking energy: -26.751 Base-Backbone interact. energy: -0.255 local terms energy: -61.654242 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -266.643671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.643671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.643671 (E_RNA) where: Base-Base interactions energy: -187.988 where: short stacking energy: -72.423 Base-Backbone interact. energy: 0.952 local terms energy: -79.607734 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -15.354 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: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -261.655559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.655559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.655559 (E_RNA) where: Base-Base interactions energy: -171.532 where: short stacking energy: -71.276 Base-Backbone interact. energy: -1.275 local terms energy: -88.848981 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -229.142417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.142417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.142417 (E_RNA) where: Base-Base interactions energy: -150.483 where: short stacking energy: -69.066 Base-Backbone interact. energy: -0.011 local terms energy: -78.647882 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -19.012 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: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -212.633801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.633801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.633801 (E_RNA) where: Base-Base interactions energy: -139.812 where: short stacking energy: -58.284 Base-Backbone interact. energy: -0.622 local terms energy: -72.199939 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -13.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -223.710976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.710976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.710976 (E_RNA) where: Base-Base interactions energy: -138.655 where: short stacking energy: -64.828 Base-Backbone interact. energy: -0.822 local terms energy: -84.234429 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -207.751427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.751427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.751427 (E_RNA) where: Base-Base interactions energy: -132.815 where: short stacking energy: -61.803 Base-Backbone interact. energy: -0.057 local terms energy: -74.879414 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -16.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -101.227893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.227893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.227893 (E_RNA) where: Base-Base interactions energy: -36.743 where: short stacking energy: -36.743 Base-Backbone interact. energy: -0.054 local terms energy: -64.431119 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -104.052831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.052831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.052831 (E_RNA) where: Base-Base interactions energy: -44.753 where: short stacking energy: -35.192 Base-Backbone interact. energy: -0.404 local terms energy: -58.896156 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -10.018 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -4.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -95.278569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.278569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.278569 (E_RNA) where: Base-Base interactions energy: -37.060 where: short stacking energy: -30.837 Base-Backbone interact. energy: -0.199 local terms energy: -58.019990 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -85.983336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.983336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.983336 (E_RNA) where: Base-Base interactions energy: -26.637 where: short stacking energy: -26.637 Base-Backbone interact. energy: -0.681 local terms energy: -58.666183 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: 0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -259.234457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.234457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.234457 (E_RNA) where: Base-Base interactions energy: -178.949 where: short stacking energy: -71.037 Base-Backbone interact. energy: -0.662 local terms energy: -79.624032 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -16.325 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: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -262.786826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.786826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.786826 (E_RNA) where: Base-Base interactions energy: -178.117 where: short stacking energy: -71.734 Base-Backbone interact. energy: -2.363 local terms energy: -82.307227 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -228.334061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.334061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.334061 (E_RNA) where: Base-Base interactions energy: -147.734 where: short stacking energy: -63.190 Base-Backbone interact. energy: -0.071 local terms energy: -80.529504 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -17.399 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: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -216.467077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.467077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.467077 (E_RNA) where: Base-Base interactions energy: -135.586 where: short stacking energy: -67.130 Base-Backbone interact. energy: -0.005 local terms energy: -80.876635 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -17.738 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: 60 Temperature: 1.100000 Total energy: -215.645821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.645821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.645821 (E_RNA) where: Base-Base interactions energy: -144.685 where: short stacking energy: -56.270 Base-Backbone interact. energy: -0.858 local terms energy: -70.102738 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -9.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -195.361765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.361765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.361765 (E_RNA) where: Base-Base interactions energy: -121.329 where: short stacking energy: -53.090 Base-Backbone interact. energy: -0.379 local terms energy: -73.654668 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -11.248 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: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -103.996082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.996082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.996082 (E_RNA) where: Base-Base interactions energy: -55.190 where: short stacking energy: -39.416 Base-Backbone interact. energy: 0.342 local terms energy: -49.147398 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: 4.832 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -99.356266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.356266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.356266 (E_RNA) where: Base-Base interactions energy: -33.339 where: short stacking energy: -33.339 Base-Backbone interact. energy: -0.100 local terms energy: -65.917358 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -5.564 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: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -107.093114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.093114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.093114 (E_RNA) where: Base-Base interactions energy: -45.936 where: short stacking energy: -37.657 Base-Backbone interact. energy: 0.586 local terms energy: -61.743722 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -9.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -89.161478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.161478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.161478 (E_RNA) where: Base-Base interactions energy: -31.137 where: short stacking energy: -32.579 Base-Backbone interact. energy: -0.186 local terms energy: -57.838986 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -277.705453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.705453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.705453 (E_RNA) where: Base-Base interactions energy: -197.816 where: short stacking energy: -70.982 Base-Backbone interact. energy: -0.171 local terms energy: -79.717588 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -257.635944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.635944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.635944 (E_RNA) where: Base-Base interactions energy: -171.949 where: short stacking energy: -69.773 Base-Backbone interact. energy: -1.149 local terms energy: -84.538024 where: bonds (distance) C4'-P energy: -10.385 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -20.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -233.730488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.730488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.730488 (E_RNA) where: Base-Base interactions energy: -155.428 where: short stacking energy: -74.051 Base-Backbone interact. energy: -0.116 local terms energy: -78.185824 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -18.877 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: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -212.082240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.082240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.082240 (E_RNA) where: Base-Base interactions energy: -131.299 where: short stacking energy: -57.860 Base-Backbone interact. energy: -1.257 local terms energy: -79.526913 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -14.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -221.127078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.127078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.127078 (E_RNA) where: Base-Base interactions energy: -147.041 where: short stacking energy: -71.235 Base-Backbone interact. energy: 0.239 local terms energy: -74.324288 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -192.121119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.121119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.121119 (E_RNA) where: Base-Base interactions energy: -131.438 where: short stacking energy: -62.077 Base-Backbone interact. energy: -0.136 local terms energy: -60.546412 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -9.813 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -13.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -100.546236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.546236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.546236 (E_RNA) where: Base-Base interactions energy: -39.078 where: short stacking energy: -36.141 Base-Backbone interact. energy: -0.172 local terms energy: -61.296277 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -100.185895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.185895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.185895 (E_RNA) where: Base-Base interactions energy: -41.537 where: short stacking energy: -41.503 Base-Backbone interact. energy: -0.117 local terms energy: -58.531943 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -97.452183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.452183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.452183 (E_RNA) where: Base-Base interactions energy: -42.547 where: short stacking energy: -32.885 Base-Backbone interact. energy: -0.241 local terms energy: -54.664903 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -7.613 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: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -86.518377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.518377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.518377 (E_RNA) where: Base-Base interactions energy: -32.881 where: short stacking energy: -32.881 Base-Backbone interact. energy: -0.029 local terms energy: -53.609148 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -273.278211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.278211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.278211 (E_RNA) where: Base-Base interactions energy: -182.773 where: short stacking energy: -79.712 Base-Backbone interact. energy: -0.611 local terms energy: -89.894247 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -269.973266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.973266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.973266 (E_RNA) where: Base-Base interactions energy: -195.135 where: short stacking energy: -66.770 Base-Backbone interact. energy: -0.967 local terms energy: -73.871260 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -234.342652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.342652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.342652 (E_RNA) where: Base-Base interactions energy: -152.803 where: short stacking energy: -70.134 Base-Backbone interact. energy: -0.686 local terms energy: -80.853819 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -214.267404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.267404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.267404 (E_RNA) where: Base-Base interactions energy: -138.924 where: short stacking energy: -59.789 Base-Backbone interact. energy: -0.093 local terms energy: -75.250372 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -12.081 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: 62 Temperature: 1.100000 Total energy: -228.866352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.866352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.866352 (E_RNA) where: Base-Base interactions energy: -149.423 where: short stacking energy: -55.956 Base-Backbone interact. energy: -1.090 local terms energy: -78.353469 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -12.999 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: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -203.052067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.052067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.052067 (E_RNA) where: Base-Base interactions energy: -133.648 where: short stacking energy: -58.997 Base-Backbone interact. energy: -0.184 local terms energy: -69.220690 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -13.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -158.020131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.020131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.020131 (E_RNA) where: Base-Base interactions energy: -100.490 where: short stacking energy: -55.447 Base-Backbone interact. energy: -0.585 local terms energy: -56.944937 where: bonds (distance) C4'-P energy: -10.216 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -100.823701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.823701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.823701 (E_RNA) where: Base-Base interactions energy: -52.247 where: short stacking energy: -28.728 Base-Backbone interact. energy: -1.255 local terms energy: -47.321508 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -9.422 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: 1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -125.101989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.101989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.101989 (E_RNA) where: Base-Base interactions energy: -71.502 where: short stacking energy: -27.161 Base-Backbone interact. energy: -0.278 local terms energy: -53.321595 where: bonds (distance) C4'-P energy: -5.761 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -85.542489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.542489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.542489 (E_RNA) where: Base-Base interactions energy: -34.753 where: short stacking energy: -30.595 Base-Backbone interact. energy: 0.231 local terms energy: -51.020445 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: 1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -267.690941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.690941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.690941 (E_RNA) where: Base-Base interactions energy: -183.047 where: short stacking energy: -75.022 Base-Backbone interact. energy: -1.289 local terms energy: -83.355160 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -268.097847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.097847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.097847 (E_RNA) where: Base-Base interactions energy: -187.282 where: short stacking energy: -64.649 Base-Backbone interact. energy: -0.482 local terms energy: -80.334103 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -243.253900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.253900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.253900 (E_RNA) where: Base-Base interactions energy: -161.028 where: short stacking energy: -72.879 Base-Backbone interact. energy: -0.139 local terms energy: -82.086266 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -226.570118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.570118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.570118 (E_RNA) where: Base-Base interactions energy: -147.073 where: short stacking energy: -62.862 Base-Backbone interact. energy: -0.049 local terms energy: -79.448223 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -17.388 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: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -212.261734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.261734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.261734 (E_RNA) where: Base-Base interactions energy: -137.473 where: short stacking energy: -65.693 Base-Backbone interact. energy: -0.052 local terms energy: -74.736669 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -14.216 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: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -204.485093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.485093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.485093 (E_RNA) where: Base-Base interactions energy: -130.396 where: short stacking energy: -54.434 Base-Backbone interact. energy: -0.416 local terms energy: -73.673693 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -145.378465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.378465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.378465 (E_RNA) where: Base-Base interactions energy: -88.264 where: short stacking energy: -44.611 Base-Backbone interact. energy: -0.181 local terms energy: -56.933802 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -176.311074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.311074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.311074 (E_RNA) where: Base-Base interactions energy: -116.869 where: short stacking energy: -56.697 Base-Backbone interact. energy: -1.398 local terms energy: -58.044006 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -11.581 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -11.814 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: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -180.199195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.199195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.199195 (E_RNA) where: Base-Base interactions energy: -120.226 where: short stacking energy: -63.433 Base-Backbone interact. energy: -0.029 local terms energy: -59.943859 where: bonds (distance) C4'-P energy: -8.616 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -13.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -92.027943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.027943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.027943 (E_RNA) where: Base-Base interactions energy: -28.504 where: short stacking energy: -26.162 Base-Backbone interact. energy: 0.342 local terms energy: -63.865566 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -272.428165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.428165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.428165 (E_RNA) where: Base-Base interactions energy: -190.924 where: short stacking energy: -58.840 Base-Backbone interact. energy: -0.497 local terms energy: -81.007322 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -16.325 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: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -256.827831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.827831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.827831 (E_RNA) where: Base-Base interactions energy: -178.825 where: short stacking energy: -70.997 Base-Backbone interact. energy: -1.748 local terms energy: -76.254741 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -238.993082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.993082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.993082 (E_RNA) where: Base-Base interactions energy: -154.644 where: short stacking energy: -65.270 Base-Backbone interact. energy: -0.159 local terms energy: -84.190076 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -229.751147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.751147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.751147 (E_RNA) where: Base-Base interactions energy: -157.162 where: short stacking energy: -72.314 Base-Backbone interact. energy: -0.043 local terms energy: -72.545857 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -216.366251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.366251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.366251 (E_RNA) where: Base-Base interactions energy: -139.510 where: short stacking energy: -62.818 Base-Backbone interact. energy: -1.115 local terms energy: -75.741699 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -16.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -212.881232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.881232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.881232 (E_RNA) where: Base-Base interactions energy: -144.140 where: short stacking energy: -68.448 Base-Backbone interact. energy: -1.075 local terms energy: -67.666331 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -3.592 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -160.271577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.271577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.271577 (E_RNA) where: Base-Base interactions energy: -92.149 where: short stacking energy: -49.970 Base-Backbone interact. energy: 0.057 local terms energy: -68.179514 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -7.064 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: 64 Temperature: 1.250000 Total energy: -97.223017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.223017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.223017 (E_RNA) where: Base-Base interactions energy: -48.582 where: short stacking energy: -34.326 Base-Backbone interact. energy: -0.345 local terms energy: -48.295625 where: bonds (distance) C4'-P energy: -8.874 bonds (distance) P-C4' energy: -10.331 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -162.951335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.951335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.951335 (E_RNA) where: Base-Base interactions energy: -109.810 where: short stacking energy: -42.648 Base-Backbone interact. energy: -0.758 local terms energy: -52.384137 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -5.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -88.367494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.367494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.367494 (E_RNA) where: Base-Base interactions energy: -30.130 where: short stacking energy: -30.130 Base-Backbone interact. energy: -0.217 local terms energy: -58.021204 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -3.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -269.642759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.642759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.642759 (E_RNA) where: Base-Base interactions energy: -196.212 where: short stacking energy: -62.830 Base-Backbone interact. energy: -0.638 local terms energy: -72.793195 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -260.078635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.078635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.078635 (E_RNA) where: Base-Base interactions energy: -176.131 where: short stacking energy: -73.582 Base-Backbone interact. energy: 0.539 local terms energy: -84.486856 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -245.032066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.032066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.032066 (E_RNA) where: Base-Base interactions energy: -163.567 where: short stacking energy: -71.161 Base-Backbone interact. energy: -0.056 local terms energy: -81.408407 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -16.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -213.196515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.196515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.196515 (E_RNA) where: Base-Base interactions energy: -145.894 where: short stacking energy: -64.101 Base-Backbone interact. energy: -0.460 local terms energy: -66.842606 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -10.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -211.767613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.767613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.767613 (E_RNA) where: Base-Base interactions energy: -128.581 where: short stacking energy: -56.671 Base-Backbone interact. energy: -0.211 local terms energy: -82.974658 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -206.441037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.441037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.441037 (E_RNA) where: Base-Base interactions energy: -134.909 where: short stacking energy: -47.131 Base-Backbone interact. energy: -0.222 local terms energy: -71.309077 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -14.671 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: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -168.266870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.266870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.266870 (E_RNA) where: Base-Base interactions energy: -100.179 where: short stacking energy: -60.651 Base-Backbone interact. energy: -0.526 local terms energy: -67.562436 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -13.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -173.575245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.575245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.575245 (E_RNA) where: Base-Base interactions energy: -108.749 where: short stacking energy: -45.557 Base-Backbone interact. energy: 1.134 local terms energy: -65.960655 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -5.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -108.213080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.213080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.213080 (E_RNA) where: Base-Base interactions energy: -53.130 where: short stacking energy: -41.737 Base-Backbone interact. energy: 0.765 local terms energy: -55.847858 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -11.859 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -6.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -95.123426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.123426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.123426 (E_RNA) where: Base-Base interactions energy: -33.522 where: short stacking energy: -26.276 Base-Backbone interact. energy: -0.614 local terms energy: -60.986765 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -10.751 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -263.476488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.476488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.476488 (E_RNA) where: Base-Base interactions energy: -170.756 where: short stacking energy: -70.698 Base-Backbone interact. energy: -0.548 local terms energy: -92.172603 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -22.884 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: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -280.000352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.000352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.000352 (E_RNA) where: Base-Base interactions energy: -204.034 where: short stacking energy: -69.859 Base-Backbone interact. energy: -0.890 local terms energy: -75.076498 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -235.521779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.521779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.521779 (E_RNA) where: Base-Base interactions energy: -159.038 where: short stacking energy: -68.222 Base-Backbone interact. energy: -1.050 local terms energy: -75.433731 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -15.115 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: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -216.312493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.312493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.312493 (E_RNA) where: Base-Base interactions energy: -136.198 where: short stacking energy: -61.554 Base-Backbone interact. energy: -0.069 local terms energy: -80.045077 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -15.943 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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -236.504907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.504907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.504907 (E_RNA) where: Base-Base interactions energy: -150.086 where: short stacking energy: -78.012 Base-Backbone interact. energy: -0.406 local terms energy: -86.012449 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -26.538 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: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -205.441494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.441494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.441494 (E_RNA) where: Base-Base interactions energy: -132.756 where: short stacking energy: -74.250 Base-Backbone interact. energy: 0.395 local terms energy: -73.079700 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -183.548364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.548364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.548364 (E_RNA) where: Base-Base interactions energy: -115.190 where: short stacking energy: -60.552 Base-Backbone interact. energy: -0.005 local terms energy: -68.353328 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -7.759 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: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -170.716889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.716889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.716889 (E_RNA) where: Base-Base interactions energy: -103.820 where: short stacking energy: -61.802 Base-Backbone interact. energy: -0.117 local terms energy: -66.780381 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -8.744 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -12.607 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: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -91.209682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.209682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.209682 (E_RNA) where: Base-Base interactions energy: -33.296 where: short stacking energy: -24.122 Base-Backbone interact. energy: -0.113 local terms energy: -57.799967 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -10.342 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: 0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -82.597570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.597570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.597570 (E_RNA) where: Base-Base interactions energy: -29.415 where: short stacking energy: -30.115 Base-Backbone interact. energy: 1.667 local terms energy: -54.849184 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -10.369 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -264.941705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.941705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.941705 (E_RNA) where: Base-Base interactions energy: -181.718 where: short stacking energy: -76.405 Base-Backbone interact. energy: -0.916 local terms energy: -82.307845 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -21.475 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: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -279.197712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.197712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.197712 (E_RNA) where: Base-Base interactions energy: -196.594 where: short stacking energy: -73.342 Base-Backbone interact. energy: -0.957 local terms energy: -81.647376 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -234.142240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.142240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.142240 (E_RNA) where: Base-Base interactions energy: -152.640 where: short stacking energy: -56.210 Base-Backbone interact. energy: -0.108 local terms energy: -81.394704 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -13.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -234.882188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.882188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.882188 (E_RNA) where: Base-Base interactions energy: -151.008 where: short stacking energy: -68.292 Base-Backbone interact. energy: -1.822 local terms energy: -82.051613 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -210.990783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.990783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.990783 (E_RNA) where: Base-Base interactions energy: -142.239 where: short stacking energy: -62.434 Base-Backbone interact. energy: -0.771 local terms energy: -67.980913 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -11.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -203.460129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.460129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.460129 (E_RNA) where: Base-Base interactions energy: -119.836 where: short stacking energy: -62.507 Base-Backbone interact. energy: 0.386 local terms energy: -84.010322 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -18.098 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: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -180.083378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.083378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.083378 (E_RNA) where: Base-Base interactions energy: -120.238 where: short stacking energy: -68.858 Base-Backbone interact. energy: -0.058 local terms energy: -59.787858 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -10.305 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -178.800175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.800175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.800175 (E_RNA) where: Base-Base interactions energy: -111.198 where: short stacking energy: -49.806 Base-Backbone interact. energy: -0.310 local terms energy: -67.292992 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -5.424 tors. eta vs tors. theta energy: -13.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -119.077927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.077927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.077927 (E_RNA) where: Base-Base interactions energy: -64.866 where: short stacking energy: -36.621 Base-Backbone interact. energy: -0.101 local terms energy: -54.111090 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -83.341852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.341852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.341852 (E_RNA) where: Base-Base interactions energy: -29.573 where: short stacking energy: -29.573 Base-Backbone interact. energy: -0.072 local terms energy: -53.696803 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -268.092615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.092615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.092615 (E_RNA) where: Base-Base interactions energy: -179.042 where: short stacking energy: -74.003 Base-Backbone interact. energy: -1.259 local terms energy: -87.791305 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -262.775569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.775569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.775569 (E_RNA) where: Base-Base interactions energy: -190.318 where: short stacking energy: -70.373 Base-Backbone interact. energy: 0.053 local terms energy: -72.509780 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -10.760 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -17.625 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: 68 Temperature: 1.000000 Total energy: -223.602345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.602345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.602345 (E_RNA) where: Base-Base interactions energy: -142.801 where: short stacking energy: -68.090 Base-Backbone interact. energy: -0.017 local terms energy: -80.784235 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -17.017 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: 68 Temperature: 1.050000 Total energy: -236.285815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.285815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.285815 (E_RNA) where: Base-Base interactions energy: -160.710 where: short stacking energy: -79.111 Base-Backbone interact. energy: -0.558 local terms energy: -75.018090 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -213.292361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.292361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.292361 (E_RNA) where: Base-Base interactions energy: -139.925 where: short stacking energy: -59.063 Base-Backbone interact. energy: -0.284 local terms energy: -73.083874 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -202.925757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.925757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.925757 (E_RNA) where: Base-Base interactions energy: -128.917 where: short stacking energy: -60.158 Base-Backbone interact. energy: -0.762 local terms energy: -73.247273 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -178.798637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.798637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.798637 (E_RNA) where: Base-Base interactions energy: -119.171 where: short stacking energy: -59.984 Base-Backbone interact. energy: -0.109 local terms energy: -59.518624 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -11.152 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: 68 Temperature: 1.250000 Total energy: -174.704982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.704982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.704982 (E_RNA) where: Base-Base interactions energy: -115.299 where: short stacking energy: -47.977 Base-Backbone interact. energy: -0.575 local terms energy: -58.831191 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -11.168 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -8.908 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: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -93.339941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.339941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.339941 (E_RNA) where: Base-Base interactions energy: -36.522 where: short stacking energy: -36.328 Base-Backbone interact. energy: -1.354 local terms energy: -55.463870 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -1.481 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: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -87.581213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.581213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.581213 (E_RNA) where: Base-Base interactions energy: -32.204 where: short stacking energy: -30.922 Base-Backbone interact. energy: -0.422 local terms energy: -54.955477 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: 0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -265.869998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.869998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.869998 (E_RNA) where: Base-Base interactions energy: -178.853 where: short stacking energy: -79.777 Base-Backbone interact. energy: -0.760 local terms energy: -86.257681 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -20.569 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: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -267.991788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.991788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.991788 (E_RNA) where: Base-Base interactions energy: -185.236 where: short stacking energy: -68.813 Base-Backbone interact. energy: -0.602 local terms energy: -82.153252 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -224.605119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.605119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.605119 (E_RNA) where: Base-Base interactions energy: -145.600 where: short stacking energy: -65.373 Base-Backbone interact. energy: -0.015 local terms energy: -78.989522 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -218.307948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.307948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.307948 (E_RNA) where: Base-Base interactions energy: -140.879 where: short stacking energy: -63.699 Base-Backbone interact. energy: -0.431 local terms energy: -76.997627 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -17.618 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: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -217.945805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.945805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.945805 (E_RNA) where: Base-Base interactions energy: -148.728 where: short stacking energy: -60.429 Base-Backbone interact. energy: -0.176 local terms energy: -69.041400 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -11.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -166.242026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.242026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.242026 (E_RNA) where: Base-Base interactions energy: -107.084 where: short stacking energy: -53.172 Base-Backbone interact. energy: -1.256 local terms energy: -57.902084 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -193.028182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.028182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.028182 (E_RNA) where: Base-Base interactions energy: -118.200 where: short stacking energy: -47.448 Base-Backbone interact. energy: -0.126 local terms energy: -74.702376 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -8.313 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: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -195.235207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.235207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.235207 (E_RNA) where: Base-Base interactions energy: -123.700 where: short stacking energy: -53.441 Base-Backbone interact. energy: 0.004 local terms energy: -71.539694 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -17.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -95.620001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.620001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.620001 (E_RNA) where: Base-Base interactions energy: -37.376 where: short stacking energy: -33.992 Base-Backbone interact. energy: -0.950 local terms energy: -57.294187 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -11.298 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -95.828929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.828929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.828929 (E_RNA) where: Base-Base interactions energy: -40.558 where: short stacking energy: -19.280 Base-Backbone interact. energy: -0.153 local terms energy: -55.118800 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: 3.552 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: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -269.589017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.589017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.589017 (E_RNA) where: Base-Base interactions energy: -184.893 where: short stacking energy: -69.863 Base-Backbone interact. energy: -0.699 local terms energy: -83.996194 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -18.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -258.633291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.633291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.633291 (E_RNA) where: Base-Base interactions energy: -169.806 where: short stacking energy: -71.483 Base-Backbone interact. energy: -0.495 local terms energy: -88.332446 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -227.550444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.550444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.550444 (E_RNA) where: Base-Base interactions energy: -144.060 where: short stacking energy: -62.673 Base-Backbone interact. energy: -0.642 local terms energy: -82.848197 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -222.520679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.520679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.520679 (E_RNA) where: Base-Base interactions energy: -146.438 where: short stacking energy: -62.367 Base-Backbone interact. energy: -0.992 local terms energy: -75.090610 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -225.951562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.951562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.951562 (E_RNA) where: Base-Base interactions energy: -149.051 where: short stacking energy: -69.551 Base-Backbone interact. energy: -0.426 local terms energy: -76.474577 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -16.847 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: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -185.659153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.659153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.659153 (E_RNA) where: Base-Base interactions energy: -114.188 where: short stacking energy: -53.997 Base-Backbone interact. energy: -0.271 local terms energy: -71.200173 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -9.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -195.506870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.506870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.506870 (E_RNA) where: Base-Base interactions energy: -117.056 where: short stacking energy: -55.488 Base-Backbone interact. energy: -0.633 local terms energy: -77.818289 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -14.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -166.269345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.269345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.269345 (E_RNA) where: Base-Base interactions energy: -95.204 where: short stacking energy: -57.067 Base-Backbone interact. energy: -0.025 local terms energy: -71.040904 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -106.713547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.713547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.713547 (E_RNA) where: Base-Base interactions energy: -48.150 where: short stacking energy: -44.095 Base-Backbone interact. energy: -1.008 local terms energy: -57.556189 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -3.344 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -89.097665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.097665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.097665 (E_RNA) where: Base-Base interactions energy: -34.481 where: short stacking energy: -34.481 Base-Backbone interact. energy: -0.184 local terms energy: -54.432885 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -4.462 tors. eta vs tors. theta energy: -8.785 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: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -278.851148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.851148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.851148 (E_RNA) where: Base-Base interactions energy: -201.493 where: short stacking energy: -71.605 Base-Backbone interact. energy: -0.111 local terms energy: -77.247537 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -262.134558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.134558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.134558 (E_RNA) where: Base-Base interactions energy: -177.148 where: short stacking energy: -75.224 Base-Backbone interact. energy: -1.379 local terms energy: -83.608303 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -17.616 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: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -227.999037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.999037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.999037 (E_RNA) where: Base-Base interactions energy: -141.355 where: short stacking energy: -65.271 Base-Backbone interact. energy: -0.453 local terms energy: -86.191363 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -234.778815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.778815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.778815 (E_RNA) where: Base-Base interactions energy: -161.224 where: short stacking energy: -67.634 Base-Backbone interact. energy: 1.430 local terms energy: -74.985128 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -14.639 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: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -208.098659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.098659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.098659 (E_RNA) where: Base-Base interactions energy: -139.007 where: short stacking energy: -56.467 Base-Backbone interact. energy: -0.872 local terms energy: -68.219099 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -11.562 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -12.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -196.583168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.583168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.583168 (E_RNA) where: Base-Base interactions energy: -129.328 where: short stacking energy: -54.127 Base-Backbone interact. energy: -0.181 local terms energy: -67.074566 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -184.709689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.709689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.709689 (E_RNA) where: Base-Base interactions energy: -123.029 where: short stacking energy: -57.370 Base-Backbone interact. energy: 1.654 local terms energy: -63.335012 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -8.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -157.152019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.152019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.152019 (E_RNA) where: Base-Base interactions energy: -85.381 where: short stacking energy: -48.483 Base-Backbone interact. energy: 0.123 local terms energy: -71.893926 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -11.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -83.262583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.262583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.262583 (E_RNA) where: Base-Base interactions energy: -26.653 where: short stacking energy: -26.653 Base-Backbone interact. energy: -0.012 local terms energy: -56.597491 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -84.726314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.726314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.726314 (E_RNA) where: Base-Base interactions energy: -26.497 where: short stacking energy: -26.497 Base-Backbone interact. energy: -0.112 local terms energy: -58.116996 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -3.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -284.046375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.046375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.046375 (E_RNA) where: Base-Base interactions energy: -201.966 where: short stacking energy: -67.998 Base-Backbone interact. energy: -0.937 local terms energy: -81.143100 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -17.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -265.244764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.244764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.244764 (E_RNA) where: Base-Base interactions energy: -177.613 where: short stacking energy: -77.351 Base-Backbone interact. energy: -0.216 local terms energy: -87.415764 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -229.102333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.102333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.102333 (E_RNA) where: Base-Base interactions energy: -146.961 where: short stacking energy: -60.493 Base-Backbone interact. energy: -0.337 local terms energy: -81.804208 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -12.557 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: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -236.905015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.905015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.905015 (E_RNA) where: Base-Base interactions energy: -152.917 where: short stacking energy: -66.608 Base-Backbone interact. energy: -0.531 local terms energy: -83.457044 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -14.413 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: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -223.967896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.967896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.967896 (E_RNA) where: Base-Base interactions energy: -144.964 where: short stacking energy: -61.325 Base-Backbone interact. energy: -0.353 local terms energy: -78.650858 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -205.440974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.440974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.440974 (E_RNA) where: Base-Base interactions energy: -136.465 where: short stacking energy: -64.307 Base-Backbone interact. energy: -0.056 local terms energy: -68.919937 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: 0.004 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -210.911209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.911209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.911209 (E_RNA) where: Base-Base interactions energy: -141.935 where: short stacking energy: -58.425 Base-Backbone interact. energy: -0.337 local terms energy: -68.639158 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -168.953299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.953299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.953299 (E_RNA) where: Base-Base interactions energy: -99.809 where: short stacking energy: -45.516 Base-Backbone interact. energy: -0.443 local terms energy: -68.701748 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -7.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -99.342717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.342717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.342717 (E_RNA) where: Base-Base interactions energy: -33.840 where: short stacking energy: -33.840 Base-Backbone interact. energy: 0.160 local terms energy: -65.662756 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -4.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -90.308566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.308566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.308566 (E_RNA) where: Base-Base interactions energy: -36.797 where: short stacking energy: -21.618 Base-Backbone interact. energy: -0.185 local terms energy: -53.326658 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -10.339 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -275.981704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.981704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.981704 (E_RNA) where: Base-Base interactions energy: -194.330 where: short stacking energy: -68.067 Base-Backbone interact. energy: -0.382 local terms energy: -81.269344 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -16.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -229.570508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.570508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.570508 (E_RNA) where: Base-Base interactions energy: -151.265 where: short stacking energy: -78.439 Base-Backbone interact. energy: -0.602 local terms energy: -77.703947 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -252.629931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.629931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.629931 (E_RNA) where: Base-Base interactions energy: -174.830 where: short stacking energy: -73.022 Base-Backbone interact. energy: -0.785 local terms energy: -77.014193 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -17.421 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: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -236.648163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.648163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.648163 (E_RNA) where: Base-Base interactions energy: -155.042 where: short stacking energy: -60.462 Base-Backbone interact. energy: 1.713 local terms energy: -83.319597 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -233.069789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.069789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.069789 (E_RNA) where: Base-Base interactions energy: -151.697 where: short stacking energy: -68.172 Base-Backbone interact. energy: -0.201 local terms energy: -81.171529 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -17.739 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: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -222.840295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.840295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.840295 (E_RNA) where: Base-Base interactions energy: -143.073 where: short stacking energy: -71.947 Base-Backbone interact. energy: 0.270 local terms energy: -80.036857 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -18.671 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: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -184.926450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.926450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.926450 (E_RNA) where: Base-Base interactions energy: -117.610 where: short stacking energy: -45.158 Base-Backbone interact. energy: -0.653 local terms energy: -66.663665 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -11.027 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: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -145.381680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.381680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.381680 (E_RNA) where: Base-Base interactions energy: -83.357 where: short stacking energy: -37.226 Base-Backbone interact. energy: -0.121 local terms energy: -61.903660 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -6.125 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: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -98.683089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.683089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.683089 (E_RNA) where: Base-Base interactions energy: -46.534 where: short stacking energy: -29.127 Base-Backbone interact. energy: -0.871 local terms energy: -51.278477 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: 0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -90.326272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.326272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.326272 (E_RNA) where: Base-Base interactions energy: -37.704 where: short stacking energy: -28.947 Base-Backbone interact. energy: 0.927 local terms energy: -53.549523 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -272.264049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.264049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.264049 (E_RNA) where: Base-Base interactions energy: -191.670 where: short stacking energy: -72.299 Base-Backbone interact. energy: -0.311 local terms energy: -80.283196 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -223.506825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.506825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.506825 (E_RNA) where: Base-Base interactions energy: -141.066 where: short stacking energy: -67.935 Base-Backbone interact. energy: -0.475 local terms energy: -81.966169 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -14.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -247.161314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.161314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.161314 (E_RNA) where: Base-Base interactions energy: -175.319 where: short stacking energy: -67.176 Base-Backbone interact. energy: -0.608 local terms energy: -71.234677 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -4.196 tors. eta vs tors. theta energy: -18.483 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: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -224.861178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.861178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.861178 (E_RNA) where: Base-Base interactions energy: -146.432 where: short stacking energy: -60.941 Base-Backbone interact. energy: -0.084 local terms energy: -78.344687 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -17.005 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: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -210.028680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.028680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.028680 (E_RNA) where: Base-Base interactions energy: -140.622 where: short stacking energy: -57.177 Base-Backbone interact. energy: -0.491 local terms energy: -68.916014 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -11.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -187.797070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.797070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.797070 (E_RNA) where: Base-Base interactions energy: -127.570 where: short stacking energy: -58.591 Base-Backbone interact. energy: 0.532 local terms energy: -60.758774 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -7.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -168.590448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.590448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.590448 (E_RNA) where: Base-Base interactions energy: -112.215 where: short stacking energy: -48.956 Base-Backbone interact. energy: 1.068 local terms energy: -57.443721 where: bonds (distance) C4'-P energy: -6.455 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -151.282133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.282133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.282133 (E_RNA) where: Base-Base interactions energy: -92.875 where: short stacking energy: -43.651 Base-Backbone interact. energy: -0.176 local terms energy: -58.231174 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -3.686 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: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -86.187566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.187566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.187566 (E_RNA) where: Base-Base interactions energy: -29.563 where: short stacking energy: -24.803 Base-Backbone interact. energy: -0.127 local terms energy: -56.497794 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -111.905486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.905486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.905486 (E_RNA) where: Base-Base interactions energy: -59.791 where: short stacking energy: -29.108 Base-Backbone interact. energy: -0.063 local terms energy: -52.051478 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -12.021 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -268.756401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.756401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.756401 (E_RNA) where: Base-Base interactions energy: -187.006 where: short stacking energy: -69.127 Base-Backbone interact. energy: -0.061 local terms energy: -81.689440 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -20.988 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: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -230.151735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.151735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.151735 (E_RNA) where: Base-Base interactions energy: -148.231 where: short stacking energy: -72.611 Base-Backbone interact. energy: -0.355 local terms energy: -81.565732 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -242.911876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.911876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.911876 (E_RNA) where: Base-Base interactions energy: -159.179 where: short stacking energy: -72.150 Base-Backbone interact. energy: -1.076 local terms energy: -82.656439 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -224.632941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.632941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.632941 (E_RNA) where: Base-Base interactions energy: -146.625 where: short stacking energy: -63.470 Base-Backbone interact. energy: -0.476 local terms energy: -77.531561 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -20.103 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: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -203.999049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.999049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.999049 (E_RNA) where: Base-Base interactions energy: -131.539 where: short stacking energy: -61.305 Base-Backbone interact. energy: -0.112 local terms energy: -72.347705 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -11.816 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: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -201.122890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.122890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.122890 (E_RNA) where: Base-Base interactions energy: -126.050 where: short stacking energy: -63.105 Base-Backbone interact. energy: -0.199 local terms energy: -74.874259 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -17.016 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: 75 Temperature: 1.200000 Total energy: -180.389721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.389721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.389721 (E_RNA) where: Base-Base interactions energy: -121.858 where: short stacking energy: -52.058 Base-Backbone interact. energy: 0.457 local terms energy: -58.988184 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -6.274 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -13.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -187.027451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.027451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.027451 (E_RNA) where: Base-Base interactions energy: -120.904 where: short stacking energy: -46.046 Base-Backbone interact. energy: -0.153 local terms energy: -65.971028 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -91.561643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.561643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.561643 (E_RNA) where: Base-Base interactions energy: -31.079 where: short stacking energy: -24.441 Base-Backbone interact. energy: -0.326 local terms energy: -60.156807 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: 0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -120.014465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.014465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.014465 (E_RNA) where: Base-Base interactions energy: -61.120 where: short stacking energy: -33.213 Base-Backbone interact. energy: -0.669 local terms energy: -58.225565 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -8.329 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: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -275.849326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.849326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.849326 (E_RNA) where: Base-Base interactions energy: -193.031 where: short stacking energy: -64.217 Base-Backbone interact. energy: -1.224 local terms energy: -81.594525 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -231.754095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.754095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.754095 (E_RNA) where: Base-Base interactions energy: -141.628 where: short stacking energy: -70.082 Base-Backbone interact. energy: -0.412 local terms energy: -89.714757 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -259.825518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.825518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.825518 (E_RNA) where: Base-Base interactions energy: -171.117 where: short stacking energy: -73.793 Base-Backbone interact. energy: -0.148 local terms energy: -88.560243 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -228.206802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.206802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.206802 (E_RNA) where: Base-Base interactions energy: -156.036 where: short stacking energy: -62.645 Base-Backbone interact. energy: -0.124 local terms energy: -72.046649 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -12.426 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: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -217.915761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.915761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.915761 (E_RNA) where: Base-Base interactions energy: -145.238 where: short stacking energy: -71.470 Base-Backbone interact. energy: -0.195 local terms energy: -72.482589 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -12.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -198.900704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.900704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.900704 (E_RNA) where: Base-Base interactions energy: -134.083 where: short stacking energy: -55.808 Base-Backbone interact. energy: -0.502 local terms energy: -64.315719 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -11.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -211.607354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.607354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.607354 (E_RNA) where: Base-Base interactions energy: -135.518 where: short stacking energy: -60.286 Base-Backbone interact. energy: -0.173 local terms energy: -75.916607 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -18.734 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: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -210.385130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.385130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.385130 (E_RNA) where: Base-Base interactions energy: -143.370 where: short stacking energy: -61.545 Base-Backbone interact. energy: -0.115 local terms energy: -66.900298 where: bonds (distance) C4'-P energy: -6.952 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -15.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -97.402921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.402921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.402921 (E_RNA) where: Base-Base interactions energy: -42.155 where: short stacking energy: -42.841 Base-Backbone interact. energy: -0.179 local terms energy: -55.069082 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -11.673 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -94.780209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.780209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.780209 (E_RNA) where: Base-Base interactions energy: -27.583 where: short stacking energy: -27.583 Base-Backbone interact. energy: -0.123 local terms energy: -67.074364 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -4.741 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: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -269.194345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.194345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.194345 (E_RNA) where: Base-Base interactions energy: -188.937 where: short stacking energy: -66.524 Base-Backbone interact. energy: 1.074 local terms energy: -81.331360 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -16.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -243.464740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.464740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.464740 (E_RNA) where: Base-Base interactions energy: -161.233 where: short stacking energy: -67.201 Base-Backbone interact. energy: -1.270 local terms energy: -80.961540 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -239.567547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.567547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.567547 (E_RNA) where: Base-Base interactions energy: -152.783 where: short stacking energy: -80.476 Base-Backbone interact. energy: -0.240 local terms energy: -86.544819 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -235.743634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.743634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.743634 (E_RNA) where: Base-Base interactions energy: -151.817 where: short stacking energy: -61.732 Base-Backbone interact. energy: -0.132 local terms energy: -83.793831 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -16.823 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: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -226.033825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.033825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.033825 (E_RNA) where: Base-Base interactions energy: -147.781 where: short stacking energy: -69.491 Base-Backbone interact. energy: -0.190 local terms energy: -78.062563 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -11.439 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: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -208.856278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.856278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.856278 (E_RNA) where: Base-Base interactions energy: -128.030 where: short stacking energy: -58.546 Base-Backbone interact. energy: 1.070 local terms energy: -81.896504 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -188.584414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.584414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.584414 (E_RNA) where: Base-Base interactions energy: -123.573 where: short stacking energy: -62.750 Base-Backbone interact. energy: -0.139 local terms energy: -64.872999 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -9.553 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -10.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -219.840781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.840781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.840781 (E_RNA) where: Base-Base interactions energy: -146.948 where: short stacking energy: -65.233 Base-Backbone interact. energy: -0.634 local terms energy: -72.259360 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -103.032901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.032901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.032901 (E_RNA) where: Base-Base interactions energy: -47.014 where: short stacking energy: -42.467 Base-Backbone interact. energy: 0.540 local terms energy: -56.558877 where: bonds (distance) C4'-P energy: -10.084 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -6.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -87.869471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.869471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.869471 (E_RNA) where: Base-Base interactions energy: -23.216 where: short stacking energy: -21.674 Base-Backbone interact. energy: -0.198 local terms energy: -64.455336 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -6.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -258.205076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.205076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.205076 (E_RNA) where: Base-Base interactions energy: -167.967 where: short stacking energy: -72.647 Base-Backbone interact. energy: -0.919 local terms energy: -89.319715 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -268.067201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.067201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.067201 (E_RNA) where: Base-Base interactions energy: -186.325 where: short stacking energy: -75.380 Base-Backbone interact. energy: -0.412 local terms energy: -81.330202 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -237.666573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.666573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.666573 (E_RNA) where: Base-Base interactions energy: -158.129 where: short stacking energy: -63.450 Base-Backbone interact. energy: -0.366 local terms energy: -79.171536 where: bonds (distance) C4'-P energy: -11.513 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -19.270 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: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -223.995568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.995568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.995568 (E_RNA) where: Base-Base interactions energy: -149.335 where: short stacking energy: -73.827 Base-Backbone interact. energy: -0.007 local terms energy: -74.653601 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -17.520 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -211.980570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.980570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.980570 (E_RNA) where: Base-Base interactions energy: -142.271 where: short stacking energy: -63.254 Base-Backbone interact. energy: -1.244 local terms energy: -68.465103 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -0.622 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -209.430710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.430710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.430710 (E_RNA) where: Base-Base interactions energy: -131.706 where: short stacking energy: -61.646 Base-Backbone interact. energy: -1.203 local terms energy: -76.520761 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -12.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -231.974402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.974402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.974402 (E_RNA) where: Base-Base interactions energy: -156.742 where: short stacking energy: -67.318 Base-Backbone interact. energy: -0.151 local terms energy: -75.081632 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -20.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -174.686320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.686320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.686320 (E_RNA) where: Base-Base interactions energy: -111.943 where: short stacking energy: -63.148 Base-Backbone interact. energy: -0.138 local terms energy: -62.605378 where: bonds (distance) C4'-P energy: -10.437 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -13.161 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: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -92.005430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.005430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.005430 (E_RNA) where: Base-Base interactions energy: -44.166 where: short stacking energy: -33.535 Base-Backbone interact. energy: -0.495 local terms energy: -47.344093 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -8.681 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -86.958358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.958358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.958358 (E_RNA) where: Base-Base interactions energy: -29.943 where: short stacking energy: -25.869 Base-Backbone interact. energy: -0.022 local terms energy: -56.993891 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -259.405084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.405084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.405084 (E_RNA) where: Base-Base interactions energy: -167.991 where: short stacking energy: -76.461 Base-Backbone interact. energy: -1.096 local terms energy: -90.317961 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -246.912445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.912445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.912445 (E_RNA) where: Base-Base interactions energy: -167.753 where: short stacking energy: -75.623 Base-Backbone interact. energy: 0.317 local terms energy: -79.476467 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -20.927 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: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -258.904889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.904889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.904889 (E_RNA) where: Base-Base interactions energy: -175.565 where: short stacking energy: -63.207 Base-Backbone interact. energy: -0.442 local terms energy: -82.897974 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -229.316923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.316923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.316923 (E_RNA) where: Base-Base interactions energy: -151.467 where: short stacking energy: -74.855 Base-Backbone interact. energy: -0.472 local terms energy: -77.378264 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -21.861 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: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -211.056689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.056689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.056689 (E_RNA) where: Base-Base interactions energy: -132.023 where: short stacking energy: -60.386 Base-Backbone interact. energy: -1.022 local terms energy: -78.011623 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -16.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -226.768175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.768175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.768175 (E_RNA) where: Base-Base interactions energy: -155.494 where: short stacking energy: -59.980 Base-Backbone interact. energy: -0.127 local terms energy: -71.146436 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -13.931 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: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -192.420651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.420651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.420651 (E_RNA) where: Base-Base interactions energy: -126.348 where: short stacking energy: -45.544 Base-Backbone interact. energy: -0.213 local terms energy: -65.859578 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -6.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -178.828307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.828307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.828307 (E_RNA) where: Base-Base interactions energy: -104.791 where: short stacking energy: -56.011 Base-Backbone interact. energy: -0.395 local terms energy: -73.642332 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -14.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -88.933971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.933971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.933971 (E_RNA) where: Base-Base interactions energy: -38.051 where: short stacking energy: -38.051 Base-Backbone interact. energy: 5.219 local terms energy: -56.102409 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -1.697 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: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -81.038100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.038100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.038100 (E_RNA) where: Base-Base interactions energy: -27.356 where: short stacking energy: -19.610 Base-Backbone interact. energy: 1.178 local terms energy: -54.860147 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: 7.867 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: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -256.257195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.257195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.257195 (E_RNA) where: Base-Base interactions energy: -168.797 where: short stacking energy: -68.230 Base-Backbone interact. energy: 0.684 local terms energy: -88.143493 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -21.065 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: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -246.558521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.558521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.558521 (E_RNA) where: Base-Base interactions energy: -165.313 where: short stacking energy: -64.330 Base-Backbone interact. energy: -0.982 local terms energy: -80.263196 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -232.901337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.901337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.901337 (E_RNA) where: Base-Base interactions energy: -154.195 where: short stacking energy: -76.886 Base-Backbone interact. energy: -0.214 local terms energy: -78.492224 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -10.009 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -250.842236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.842236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.842236 (E_RNA) where: Base-Base interactions energy: -167.895 where: short stacking energy: -72.312 Base-Backbone interact. energy: -1.447 local terms energy: -81.500341 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -239.882369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.882369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.882369 (E_RNA) where: Base-Base interactions energy: -159.972 where: short stacking energy: -72.960 Base-Backbone interact. energy: -0.100 local terms energy: -79.810106 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -214.876578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.876578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.876578 (E_RNA) where: Base-Base interactions energy: -136.072 where: short stacking energy: -68.859 Base-Backbone interact. energy: -0.254 local terms energy: -78.550003 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -16.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -208.680311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.680311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.680311 (E_RNA) where: Base-Base interactions energy: -135.890 where: short stacking energy: -50.490 Base-Backbone interact. energy: -0.041 local terms energy: -72.748883 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -11.773 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: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -193.245692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.245692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.245692 (E_RNA) where: Base-Base interactions energy: -122.237 where: short stacking energy: -51.243 Base-Backbone interact. energy: 2.062 local terms energy: -73.070888 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -10.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -85.156825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.156825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.156825 (E_RNA) where: Base-Base interactions energy: -31.291 where: short stacking energy: -30.958 Base-Backbone interact. energy: -0.114 local terms energy: -53.751816 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -85.314255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.314255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.314255 (E_RNA) where: Base-Base interactions energy: -32.797 where: short stacking energy: -29.751 Base-Backbone interact. energy: -0.372 local terms energy: -52.144426 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: 0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -262.640605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.640605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.640605 (E_RNA) where: Base-Base interactions energy: -173.308 where: short stacking energy: -68.737 Base-Backbone interact. energy: -1.165 local terms energy: -88.167205 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -235.628040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.628040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.628040 (E_RNA) where: Base-Base interactions energy: -152.902 where: short stacking energy: -77.568 Base-Backbone interact. energy: 0.224 local terms energy: -82.950628 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -244.952449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.952449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.952449 (E_RNA) where: Base-Base interactions energy: -160.283 where: short stacking energy: -68.143 Base-Backbone interact. energy: -0.251 local terms energy: -84.418281 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -23.171 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: 81 Temperature: 1.050000 Total energy: -248.180836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.180836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.180836 (E_RNA) where: Base-Base interactions energy: -174.218 where: short stacking energy: -70.510 Base-Backbone interact. energy: -0.208 local terms energy: -73.754937 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -14.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -234.295904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.295904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.295904 (E_RNA) where: Base-Base interactions energy: -152.285 where: short stacking energy: -60.552 Base-Backbone interact. energy: -1.725 local terms energy: -80.285873 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -210.079770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.079770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.079770 (E_RNA) where: Base-Base interactions energy: -136.673 where: short stacking energy: -72.400 Base-Backbone interact. energy: -0.165 local terms energy: -73.240952 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -10.439 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -20.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -198.870993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.870993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.870993 (E_RNA) where: Base-Base interactions energy: -130.438 where: short stacking energy: -51.091 Base-Backbone interact. energy: -0.220 local terms energy: -68.212900 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -13.994 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: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -179.579215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.579215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.579215 (E_RNA) where: Base-Base interactions energy: -114.797 where: short stacking energy: -48.194 Base-Backbone interact. energy: -0.455 local terms energy: -64.327292 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -11.360 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -102.549231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.549231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.549231 (E_RNA) where: Base-Base interactions energy: -36.563 where: short stacking energy: -32.039 Base-Backbone interact. energy: -0.126 local terms energy: -65.859607 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -7.169 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: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -95.257641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.257641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.257641 (E_RNA) where: Base-Base interactions energy: -35.233 where: short stacking energy: -21.409 Base-Backbone interact. energy: -0.101 local terms energy: -59.923836 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -248.917392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.917392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.917392 (E_RNA) where: Base-Base interactions energy: -161.335 where: short stacking energy: -80.457 Base-Backbone interact. energy: -0.022 local terms energy: -87.560623 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -265.274792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.274792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.274792 (E_RNA) where: Base-Base interactions energy: -181.884 where: short stacking energy: -67.854 Base-Backbone interact. energy: -1.406 local terms energy: -81.984461 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -269.021923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.021923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.021923 (E_RNA) where: Base-Base interactions energy: -179.210 where: short stacking energy: -73.423 Base-Backbone interact. energy: -0.013 local terms energy: -89.798454 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -228.943754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.943754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.943754 (E_RNA) where: Base-Base interactions energy: -141.801 where: short stacking energy: -59.620 Base-Backbone interact. energy: -0.954 local terms energy: -86.188889 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -16.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -210.658097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.658097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.658097 (E_RNA) where: Base-Base interactions energy: -128.586 where: short stacking energy: -59.601 Base-Backbone interact. energy: -0.088 local terms energy: -81.984857 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -207.419017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.419017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.419017 (E_RNA) where: Base-Base interactions energy: -147.815 where: short stacking energy: -60.295 Base-Backbone interact. energy: -0.372 local terms energy: -59.231437 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -11.617 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -6.136 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: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -211.365542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.365542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.365542 (E_RNA) where: Base-Base interactions energy: -136.326 where: short stacking energy: -60.724 Base-Backbone interact. energy: -0.175 local terms energy: -74.864555 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -15.811 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: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -184.288600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.288600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.288600 (E_RNA) where: Base-Base interactions energy: -124.377 where: short stacking energy: -51.385 Base-Backbone interact. energy: -0.107 local terms energy: -59.804400 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -5.915 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -13.033 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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -123.219200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.219200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.219200 (E_RNA) where: Base-Base interactions energy: -58.092 where: short stacking energy: -31.222 Base-Backbone interact. energy: -0.225 local terms energy: -64.902380 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -5.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -105.537731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.537731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.537731 (E_RNA) where: Base-Base interactions energy: -54.005 where: short stacking energy: -39.151 Base-Backbone interact. energy: -0.394 local terms energy: -51.138604 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -8.481 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -237.700972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.700972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.700972 (E_RNA) where: Base-Base interactions energy: -152.045 where: short stacking energy: -76.120 Base-Backbone interact. energy: -0.610 local terms energy: -85.045107 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -273.572548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.572548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.572548 (E_RNA) where: Base-Base interactions energy: -183.840 where: short stacking energy: -84.914 Base-Backbone interact. energy: -0.011 local terms energy: -89.721993 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -259.699125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.699125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.699125 (E_RNA) where: Base-Base interactions energy: -173.339 where: short stacking energy: -78.106 Base-Backbone interact. energy: -1.436 local terms energy: -84.924882 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -22.263 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: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -219.959242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.959242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.959242 (E_RNA) where: Base-Base interactions energy: -143.563 where: short stacking energy: -65.753 Base-Backbone interact. energy: -0.855 local terms energy: -75.540994 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -14.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -240.042911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.042911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.042911 (E_RNA) where: Base-Base interactions energy: -163.790 where: short stacking energy: -65.499 Base-Backbone interact. energy: -0.302 local terms energy: -75.951289 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -10.351 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -206.487083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.487083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.487083 (E_RNA) where: Base-Base interactions energy: -127.646 where: short stacking energy: -61.021 Base-Backbone interact. energy: -0.879 local terms energy: -77.961920 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -179.192549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.192549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.192549 (E_RNA) where: Base-Base interactions energy: -112.985 where: short stacking energy: -58.011 Base-Backbone interact. energy: -0.741 local terms energy: -65.466289 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -151.905492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.905492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.905492 (E_RNA) where: Base-Base interactions energy: -90.977 where: short stacking energy: -38.221 Base-Backbone interact. energy: 1.140 local terms energy: -62.068473 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -87.742437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.742437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.742437 (E_RNA) where: Base-Base interactions energy: -30.635 where: short stacking energy: -30.635 Base-Backbone interact. energy: -0.969 local terms energy: -56.137956 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -0.879 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: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -102.356173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.356173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.356173 (E_RNA) where: Base-Base interactions energy: -50.604 where: short stacking energy: -30.036 Base-Backbone interact. energy: -1.251 local terms energy: -50.501419 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -11.752 flat angles P-C4'-P energy: -1.443 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -301.035166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.035166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.035166 (E_RNA) where: Base-Base interactions energy: -206.746 where: short stacking energy: -88.412 Base-Backbone interact. energy: -0.605 local terms energy: -93.683635 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -234.352503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.352503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.352503 (E_RNA) where: Base-Base interactions energy: -157.807 where: short stacking energy: -58.118 Base-Backbone interact. energy: -0.476 local terms energy: -76.069635 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -228.741013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.741013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.741013 (E_RNA) where: Base-Base interactions energy: -138.186 where: short stacking energy: -68.552 Base-Backbone interact. energy: -1.465 local terms energy: -89.090427 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -240.532182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.532182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.532182 (E_RNA) where: Base-Base interactions energy: -156.685 where: short stacking energy: -81.155 Base-Backbone interact. energy: -0.089 local terms energy: -83.757552 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -24.133 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: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -219.178259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.178259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.178259 (E_RNA) where: Base-Base interactions energy: -136.889 where: short stacking energy: -63.604 Base-Backbone interact. energy: 0.211 local terms energy: -82.499689 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -197.435479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.435479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.435479 (E_RNA) where: Base-Base interactions energy: -125.917 where: short stacking energy: -54.783 Base-Backbone interact. energy: -0.786 local terms energy: -70.732532 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -13.946 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: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -175.996217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.996217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.996217 (E_RNA) where: Base-Base interactions energy: -114.861 where: short stacking energy: -43.318 Base-Backbone interact. energy: -0.421 local terms energy: -60.714495 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -4.663 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -152.395588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.395588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.395588 (E_RNA) where: Base-Base interactions energy: -93.507 where: short stacking energy: -49.088 Base-Backbone interact. energy: -0.113 local terms energy: -58.775613 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -94.091842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.091842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.091842 (E_RNA) where: Base-Base interactions energy: -36.532 where: short stacking energy: -23.931 Base-Backbone interact. energy: -0.284 local terms energy: -57.275731 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -84.617017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.617017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.617017 (E_RNA) where: Base-Base interactions energy: -34.694 where: short stacking energy: -20.372 Base-Backbone interact. energy: 1.401 local terms energy: -51.323972 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -9.122 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: 0.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -300.003436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.003436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.003436 (E_RNA) where: Base-Base interactions energy: -212.322 where: short stacking energy: -85.152 Base-Backbone interact. energy: -0.284 local terms energy: -87.397493 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -232.830990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.830990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.830990 (E_RNA) where: Base-Base interactions energy: -149.034 where: short stacking energy: -81.247 Base-Backbone interact. energy: -0.002 local terms energy: -83.795029 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -232.497607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.497607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.497607 (E_RNA) where: Base-Base interactions energy: -159.576 where: short stacking energy: -68.486 Base-Backbone interact. energy: -0.322 local terms energy: -72.600114 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -231.828645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.828645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.828645 (E_RNA) where: Base-Base interactions energy: -156.922 where: short stacking energy: -66.434 Base-Backbone interact. energy: 0.382 local terms energy: -75.288874 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -226.356656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.356656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.356656 (E_RNA) where: Base-Base interactions energy: -147.474 where: short stacking energy: -62.913 Base-Backbone interact. energy: -0.176 local terms energy: -78.706373 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -15.946 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: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -205.403131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.403131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.403131 (E_RNA) where: Base-Base interactions energy: -123.492 where: short stacking energy: -64.972 Base-Backbone interact. energy: -0.884 local terms energy: -81.027513 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -187.587341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.587341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.587341 (E_RNA) where: Base-Base interactions energy: -114.256 where: short stacking energy: -51.680 Base-Backbone interact. energy: 1.472 local terms energy: -74.803299 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -146.503641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.503641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.503641 (E_RNA) where: Base-Base interactions energy: -86.519 where: short stacking energy: -44.366 Base-Backbone interact. energy: -0.342 local terms energy: -59.641814 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -8.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -90.345123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.345123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.345123 (E_RNA) where: Base-Base interactions energy: -40.881 where: short stacking energy: -39.885 Base-Backbone interact. energy: -1.483 local terms energy: -47.981895 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -9.371 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -90.465092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.465092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.465092 (E_RNA) where: Base-Base interactions energy: -42.664 where: short stacking energy: -22.955 Base-Backbone interact. energy: -0.635 local terms energy: -47.165366 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -10.347 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: 0.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -293.368138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.368138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.368138 (E_RNA) where: Base-Base interactions energy: -206.703 where: short stacking energy: -88.995 Base-Backbone interact. energy: -0.830 local terms energy: -85.835345 where: bonds (distance) C4'-P energy: -11.282 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -231.496408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.496408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.496408 (E_RNA) where: Base-Base interactions energy: -146.738 where: short stacking energy: -76.745 Base-Backbone interact. energy: -0.004 local terms energy: -84.754044 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -253.877766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.877766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.877766 (E_RNA) where: Base-Base interactions energy: -173.883 where: short stacking energy: -74.302 Base-Backbone interact. energy: -1.037 local terms energy: -78.957159 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -212.675510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.675510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.675510 (E_RNA) where: Base-Base interactions energy: -135.046 where: short stacking energy: -58.933 Base-Backbone interact. energy: -0.312 local terms energy: -77.317338 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -11.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -220.438601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.438601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.438601 (E_RNA) where: Base-Base interactions energy: -142.892 where: short stacking energy: -65.108 Base-Backbone interact. energy: -0.406 local terms energy: -77.140101 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -14.797 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: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -220.979527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.979527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.979527 (E_RNA) where: Base-Base interactions energy: -155.409 where: short stacking energy: -53.946 Base-Backbone interact. energy: -0.293 local terms energy: -65.277638 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -9.979 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: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -187.069602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.069602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.069602 (E_RNA) where: Base-Base interactions energy: -118.199 where: short stacking energy: -43.934 Base-Backbone interact. energy: 1.620 local terms energy: -70.491173 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -11.476 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -12.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -124.584845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.584845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.584845 (E_RNA) where: Base-Base interactions energy: -68.668 where: short stacking energy: -38.800 Base-Backbone interact. energy: -0.462 local terms energy: -55.455614 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -2.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -103.044077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.044077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.044077 (E_RNA) where: Base-Base interactions energy: -48.244 where: short stacking energy: -34.579 Base-Backbone interact. energy: -0.019 local terms energy: -54.781292 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -10.355 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -9.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -89.233528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.233528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.233528 (E_RNA) where: Base-Base interactions energy: -34.080 where: short stacking energy: -29.351 Base-Backbone interact. energy: -0.252 local terms energy: -54.901802 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: 1.723 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: 87 Temperature: 0.900000 Total energy: -294.876188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.876188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.876188 (E_RNA) where: Base-Base interactions energy: -204.597 where: short stacking energy: -86.021 Base-Backbone interact. energy: -0.038 local terms energy: -90.241663 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -255.895870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.895870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.895870 (E_RNA) where: Base-Base interactions energy: -170.898 where: short stacking energy: -62.862 Base-Backbone interact. energy: -0.233 local terms energy: -84.764791 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -224.264123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.264123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.264123 (E_RNA) where: Base-Base interactions energy: -144.512 where: short stacking energy: -70.728 Base-Backbone interact. energy: -0.028 local terms energy: -79.723946 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -233.318797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.318797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.318797 (E_RNA) where: Base-Base interactions energy: -145.612 where: short stacking energy: -72.331 Base-Backbone interact. energy: -0.199 local terms energy: -87.507630 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -219.671293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.671293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.671293 (E_RNA) where: Base-Base interactions energy: -139.527 where: short stacking energy: -66.048 Base-Backbone interact. energy: -0.150 local terms energy: -79.994326 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -221.534794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.534794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.534794 (E_RNA) where: Base-Base interactions energy: -150.422 where: short stacking energy: -59.931 Base-Backbone interact. energy: 0.728 local terms energy: -71.840019 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -14.123 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: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -196.200326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.200326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.200326 (E_RNA) where: Base-Base interactions energy: -126.882 where: short stacking energy: -61.275 Base-Backbone interact. energy: -0.272 local terms energy: -69.047005 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -113.027789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.027789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.027789 (E_RNA) where: Base-Base interactions energy: -54.411 where: short stacking energy: -30.976 Base-Backbone interact. energy: -0.117 local terms energy: -58.500336 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: 1.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -84.755621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.755621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.755621 (E_RNA) where: Base-Base interactions energy: -32.227 where: short stacking energy: -30.700 Base-Backbone interact. energy: -0.701 local terms energy: -51.827483 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: 2.128 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: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -83.295060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.295060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.295060 (E_RNA) where: Base-Base interactions energy: -31.483 where: short stacking energy: -31.483 Base-Backbone interact. energy: -0.116 local terms energy: -51.696581 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -1.495 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: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -297.303796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.303796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.303796 (E_RNA) where: Base-Base interactions energy: -205.985 where: short stacking energy: -81.686 Base-Backbone interact. energy: -0.482 local terms energy: -90.836476 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -257.282359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.282359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.282359 (E_RNA) where: Base-Base interactions energy: -176.706 where: short stacking energy: -67.491 Base-Backbone interact. energy: -0.363 local terms energy: -80.213237 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -9.606 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -18.951 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: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -235.458804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.458804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.458804 (E_RNA) where: Base-Base interactions energy: -151.183 where: short stacking energy: -77.694 Base-Backbone interact. energy: -0.050 local terms energy: -84.224894 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -220.700503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.700503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.700503 (E_RNA) where: Base-Base interactions energy: -147.150 where: short stacking energy: -67.761 Base-Backbone interact. energy: -0.270 local terms energy: -73.280613 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -228.031342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.031342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.031342 (E_RNA) where: Base-Base interactions energy: -160.772 where: short stacking energy: -47.953 Base-Backbone interact. energy: -0.079 local terms energy: -67.180290 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -9.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -199.278053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.278053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.278053 (E_RNA) where: Base-Base interactions energy: -132.912 where: short stacking energy: -56.291 Base-Backbone interact. energy: -0.362 local terms energy: -66.004245 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -11.548 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -199.482556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.482556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.482556 (E_RNA) where: Base-Base interactions energy: -126.887 where: short stacking energy: -62.363 Base-Backbone interact. energy: -0.815 local terms energy: -71.780566 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -18.485 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: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -96.317502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.317502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.317502 (E_RNA) where: Base-Base interactions energy: -39.240 where: short stacking energy: -28.133 Base-Backbone interact. energy: -0.309 local terms energy: -56.768866 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: 0.478 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: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -105.172848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.172848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.172848 (E_RNA) where: Base-Base interactions energy: -45.805 where: short stacking energy: -40.179 Base-Backbone interact. energy: -0.808 local terms energy: -58.559692 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -1.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -84.769218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.769218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.769218 (E_RNA) where: Base-Base interactions energy: -34.151 where: short stacking energy: -30.353 Base-Backbone interact. energy: -0.096 local terms energy: -50.521280 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -10.676 flat angles P-C4'-P energy: -2.008 tors. eta vs tors. theta energy: -6.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -299.478353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.478353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.478353 (E_RNA) where: Base-Base interactions energy: -212.846 where: short stacking energy: -88.786 Base-Backbone interact. energy: -0.006 local terms energy: -86.626598 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -264.605382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.605382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.605382 (E_RNA) where: Base-Base interactions energy: -176.068 where: short stacking energy: -69.043 Base-Backbone interact. energy: -0.495 local terms energy: -88.041736 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -222.076007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.076007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.076007 (E_RNA) where: Base-Base interactions energy: -143.963 where: short stacking energy: -70.316 Base-Backbone interact. energy: 0.303 local terms energy: -78.415789 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -15.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -224.478497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.478497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.478497 (E_RNA) where: Base-Base interactions energy: -156.978 where: short stacking energy: -54.850 Base-Backbone interact. energy: 0.304 local terms energy: -67.804042 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -7.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -216.186092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.186092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.186092 (E_RNA) where: Base-Base interactions energy: -141.359 where: short stacking energy: -64.389 Base-Backbone interact. energy: 0.653 local terms energy: -75.480495 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -16.224 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: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -195.929373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.929373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.929373 (E_RNA) where: Base-Base interactions energy: -131.603 where: short stacking energy: -65.267 Base-Backbone interact. energy: -1.344 local terms energy: -62.982967 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -13.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -205.989219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.989219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.989219 (E_RNA) where: Base-Base interactions energy: -135.777 where: short stacking energy: -58.302 Base-Backbone interact. energy: 2.089 local terms energy: -72.301277 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -142.095114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.095114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.095114 (E_RNA) where: Base-Base interactions energy: -79.579 where: short stacking energy: -43.105 Base-Backbone interact. energy: -0.013 local terms energy: -62.502442 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -7.314 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: 89 Temperature: 1.300000 Total energy: -90.340283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.340283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.340283 (E_RNA) where: Base-Base interactions energy: -33.148 where: short stacking energy: -26.058 Base-Backbone interact. energy: -0.073 local terms energy: -57.118684 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -85.534137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.534137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.534137 (E_RNA) where: Base-Base interactions energy: -29.864 where: short stacking energy: -25.040 Base-Backbone interact. energy: -0.132 local terms energy: -55.537355 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: 2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -297.849063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.849063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.849063 (E_RNA) where: Base-Base interactions energy: -210.392 where: short stacking energy: -87.573 Base-Backbone interact. energy: -0.002 local terms energy: -87.454781 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -264.694718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.694718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.694718 (E_RNA) where: Base-Base interactions energy: -175.413 where: short stacking energy: -70.549 Base-Backbone interact. energy: -0.659 local terms energy: -88.622744 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -225.872178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.872178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.872178 (E_RNA) where: Base-Base interactions energy: -142.726 where: short stacking energy: -71.295 Base-Backbone interact. energy: -0.016 local terms energy: -83.130192 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -15.676 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: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -185.983792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.983792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.983792 (E_RNA) where: Base-Base interactions energy: -111.669 where: short stacking energy: -45.304 Base-Backbone interact. energy: -0.206 local terms energy: -74.108991 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -4.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -200.459950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.459950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.459950 (E_RNA) where: Base-Base interactions energy: -130.173 where: short stacking energy: -59.741 Base-Backbone interact. energy: -0.195 local terms energy: -70.091541 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -8.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -228.000892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.000892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.000892 (E_RNA) where: Base-Base interactions energy: -149.674 where: short stacking energy: -57.628 Base-Backbone interact. energy: -0.348 local terms energy: -77.978973 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -11.969 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: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -200.746308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.746308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.746308 (E_RNA) where: Base-Base interactions energy: -127.316 where: short stacking energy: -55.267 Base-Backbone interact. energy: -0.233 local terms energy: -73.198065 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -13.470 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: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -151.761618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.761618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.761618 (E_RNA) where: Base-Base interactions energy: -85.411 where: short stacking energy: -52.964 Base-Backbone interact. energy: -0.157 local terms energy: -66.194083 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -10.466 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -9.436 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: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -85.968643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.968643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.968643 (E_RNA) where: Base-Base interactions energy: -30.037 where: short stacking energy: -20.659 Base-Backbone interact. energy: -0.105 local terms energy: -55.826080 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: 1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -86.927200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.927200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.927200 (E_RNA) where: Base-Base interactions energy: -33.584 where: short stacking energy: -33.584 Base-Backbone interact. energy: -0.367 local terms energy: -52.976230 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -7.084 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: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -286.612227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.612227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.612227 (E_RNA) where: Base-Base interactions energy: -198.989 where: short stacking energy: -75.026 Base-Backbone interact. energy: -0.556 local terms energy: -87.066868 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -19.797 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: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -268.683372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.683372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.683372 (E_RNA) where: Base-Base interactions energy: -179.300 where: short stacking energy: -74.276 Base-Backbone interact. energy: -0.134 local terms energy: -89.249177 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -234.208913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.208913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.208913 (E_RNA) where: Base-Base interactions energy: -155.347 where: short stacking energy: -63.103 Base-Backbone interact. energy: -0.066 local terms energy: -78.795223 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -10.424 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: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -221.976075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.976075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.976075 (E_RNA) where: Base-Base interactions energy: -146.684 where: short stacking energy: -64.662 Base-Backbone interact. energy: 1.280 local terms energy: -76.571609 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -11.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -211.299760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.299760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.299760 (E_RNA) where: Base-Base interactions energy: -135.109 where: short stacking energy: -53.149 Base-Backbone interact. energy: -0.707 local terms energy: -75.484242 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -220.455438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.455438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.455438 (E_RNA) where: Base-Base interactions energy: -141.333 where: short stacking energy: -72.200 Base-Backbone interact. energy: -0.039 local terms energy: -79.083329 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -14.346 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: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -214.915018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.915018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.915018 (E_RNA) where: Base-Base interactions energy: -147.538 where: short stacking energy: -66.735 Base-Backbone interact. energy: -0.067 local terms energy: -67.310616 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -17.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -131.244973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.244973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.244973 (E_RNA) where: Base-Base interactions energy: -67.846 where: short stacking energy: -36.900 Base-Backbone interact. energy: -0.214 local terms energy: -63.184856 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -4.425 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: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -102.711339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.711339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.711339 (E_RNA) where: Base-Base interactions energy: -45.046 where: short stacking energy: -34.322 Base-Backbone interact. energy: -0.043 local terms energy: -57.622539 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -89.977691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.977691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.977691 (E_RNA) where: Base-Base interactions energy: -34.825 where: short stacking energy: -26.682 Base-Backbone interact. energy: -0.258 local terms energy: -54.895445 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: 3.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -298.948067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.948067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.948067 (E_RNA) where: Base-Base interactions energy: -207.548 where: short stacking energy: -85.948 Base-Backbone interact. energy: 0.347 local terms energy: -91.746591 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -24.005 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: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -264.813087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.813087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.813087 (E_RNA) where: Base-Base interactions energy: -174.317 where: short stacking energy: -68.652 Base-Backbone interact. energy: -0.190 local terms energy: -90.306246 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -220.908353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.908353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.908353 (E_RNA) where: Base-Base interactions energy: -143.139 where: short stacking energy: -59.316 Base-Backbone interact. energy: -0.215 local terms energy: -77.554277 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -14.718 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: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -210.440894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.440894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.440894 (E_RNA) where: Base-Base interactions energy: -128.949 where: short stacking energy: -55.843 Base-Backbone interact. energy: -0.454 local terms energy: -81.038374 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -13.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -214.211506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.211506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.211506 (E_RNA) where: Base-Base interactions energy: -137.387 where: short stacking energy: -58.442 Base-Backbone interact. energy: -0.079 local terms energy: -76.745432 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -11.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -214.274586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.274586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.274586 (E_RNA) where: Base-Base interactions energy: -139.816 where: short stacking energy: -62.657 Base-Backbone interact. energy: -0.188 local terms energy: -74.270431 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -15.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -209.127232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.127232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.127232 (E_RNA) where: Base-Base interactions energy: -135.304 where: short stacking energy: -58.708 Base-Backbone interact. energy: -0.107 local terms energy: -73.716866 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -142.012475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.012475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.012475 (E_RNA) where: Base-Base interactions energy: -69.984 where: short stacking energy: -41.743 Base-Backbone interact. energy: -0.133 local terms energy: -71.895626 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -4.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -85.705368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.705368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.705368 (E_RNA) where: Base-Base interactions energy: -33.226 where: short stacking energy: -24.897 Base-Backbone interact. energy: -0.987 local terms energy: -51.492535 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -8.907 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: 0.319 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: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -87.691553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.691553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.691553 (E_RNA) where: Base-Base interactions energy: -37.659 where: short stacking energy: -29.623 Base-Backbone interact. energy: -0.337 local terms energy: -49.694782 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -10.426 flat angles P-C4'-P energy: -4.336 tors. eta vs tors. theta energy: -1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -299.968790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.968790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.968790 (E_RNA) where: Base-Base interactions energy: -211.499 where: short stacking energy: -86.619 Base-Backbone interact. energy: -0.909 local terms energy: -87.560983 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -12.631 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: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -261.926437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.926437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.926437 (E_RNA) where: Base-Base interactions energy: -175.979 where: short stacking energy: -74.848 Base-Backbone interact. energy: -0.570 local terms energy: -85.377371 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -16.041 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: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -234.626048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.626048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.626048 (E_RNA) where: Base-Base interactions energy: -155.423 where: short stacking energy: -74.401 Base-Backbone interact. energy: -0.113 local terms energy: -79.089485 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -18.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -215.691744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.691744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.691744 (E_RNA) where: Base-Base interactions energy: -139.424 where: short stacking energy: -58.876 Base-Backbone interact. energy: 0.437 local terms energy: -76.704770 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -18.326 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: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -202.661039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.661039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.661039 (E_RNA) where: Base-Base interactions energy: -121.137 where: short stacking energy: -53.070 Base-Backbone interact. energy: 0.060 local terms energy: -81.584118 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -210.853634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.853634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.853634 (E_RNA) where: Base-Base interactions energy: -139.841 where: short stacking energy: -62.941 Base-Backbone interact. energy: -0.075 local terms energy: -70.937531 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -17.382 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: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -210.223359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.223359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.223359 (E_RNA) where: Base-Base interactions energy: -137.808 where: short stacking energy: -60.641 Base-Backbone interact. energy: -0.179 local terms energy: -72.236391 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -9.598 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: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -131.795568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.795568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.795568 (E_RNA) where: Base-Base interactions energy: -80.713 where: short stacking energy: -31.559 Base-Backbone interact. energy: -0.116 local terms energy: -50.965879 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -6.728 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -105.091000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.091000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.091000 (E_RNA) where: Base-Base interactions energy: -43.506 where: short stacking energy: -39.857 Base-Backbone interact. energy: -1.300 local terms energy: -60.285448 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -84.573131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.573131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.573131 (E_RNA) where: Base-Base interactions energy: -40.132 where: short stacking energy: -17.584 Base-Backbone interact. energy: -0.238 local terms energy: -44.203261 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -6.269 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: 0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -304.758184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.758184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.758184 (E_RNA) where: Base-Base interactions energy: -213.367 where: short stacking energy: -84.417 Base-Backbone interact. energy: -0.728 local terms energy: -90.663102 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -22.442 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: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -267.001711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.001711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.001711 (E_RNA) where: Base-Base interactions energy: -187.082 where: short stacking energy: -75.343 Base-Backbone interact. energy: -0.704 local terms energy: -79.215688 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -10.771 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -226.028940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.028940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.028940 (E_RNA) where: Base-Base interactions energy: -139.404 where: short stacking energy: -67.277 Base-Backbone interact. energy: -0.299 local terms energy: -86.326060 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -19.063 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: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -234.885572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.885572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.885572 (E_RNA) where: Base-Base interactions energy: -147.971 where: short stacking energy: -80.027 Base-Backbone interact. energy: -0.531 local terms energy: -86.383711 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -20.517 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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -221.257000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.257000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.257000 (E_RNA) where: Base-Base interactions energy: -142.572 where: short stacking energy: -70.743 Base-Backbone interact. energy: -0.152 local terms energy: -78.532663 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -17.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -200.798613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.798613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.798613 (E_RNA) where: Base-Base interactions energy: -130.898 where: short stacking energy: -61.349 Base-Backbone interact. energy: -0.089 local terms energy: -69.811707 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -218.949491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.949491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.949491 (E_RNA) where: Base-Base interactions energy: -144.191 where: short stacking energy: -64.862 Base-Backbone interact. energy: -0.064 local terms energy: -74.694170 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -20.214 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: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -99.474327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.474327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.474327 (E_RNA) where: Base-Base interactions energy: -39.646 where: short stacking energy: -37.938 Base-Backbone interact. energy: -0.077 local terms energy: -59.751955 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -1.655 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: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -95.290172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.290172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.290172 (E_RNA) where: Base-Base interactions energy: -45.404 where: short stacking energy: -44.641 Base-Backbone interact. energy: -0.120 local terms energy: -49.765747 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -2.566 tors. eta vs tors. theta energy: -5.072 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: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -79.763906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.763906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.763906 (E_RNA) where: Base-Base interactions energy: -19.679 where: short stacking energy: -19.679 Base-Backbone interact. energy: -1.529 local terms energy: -58.556084 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: 4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -295.994046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.994046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.994046 (E_RNA) where: Base-Base interactions energy: -203.095 where: short stacking energy: -84.270 Base-Backbone interact. energy: -0.043 local terms energy: -92.856110 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -24.983 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: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -240.201397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.201397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.201397 (E_RNA) where: Base-Base interactions energy: -151.469 where: short stacking energy: -76.672 Base-Backbone interact. energy: -0.287 local terms energy: -88.444820 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -253.127540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.127540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.127540 (E_RNA) where: Base-Base interactions energy: -171.965 where: short stacking energy: -65.441 Base-Backbone interact. energy: -1.182 local terms energy: -79.980152 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -10.626 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: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -238.573166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.573166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.573166 (E_RNA) where: Base-Base interactions energy: -160.222 where: short stacking energy: -73.134 Base-Backbone interact. energy: -1.243 local terms energy: -77.107730 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -19.233 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: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -214.043345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.043345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.043345 (E_RNA) where: Base-Base interactions energy: -144.161 where: short stacking energy: -64.060 Base-Backbone interact. energy: -0.148 local terms energy: -69.734659 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -10.460 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -207.343556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.343556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.343556 (E_RNA) where: Base-Base interactions energy: -126.111 where: short stacking energy: -62.244 Base-Backbone interact. energy: -0.640 local terms energy: -80.592289 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -158.821132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.821132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.821132 (E_RNA) where: Base-Base interactions energy: -92.715 where: short stacking energy: -53.999 Base-Backbone interact. energy: -0.160 local terms energy: -65.945620 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -12.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -114.828734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.828734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.828734 (E_RNA) where: Base-Base interactions energy: -56.380 where: short stacking energy: -19.531 Base-Backbone interact. energy: 0.342 local terms energy: -58.790721 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -2.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -92.161001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.161001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.161001 (E_RNA) where: Base-Base interactions energy: -44.729 where: short stacking energy: -35.587 Base-Backbone interact. energy: -0.105 local terms energy: -47.326550 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: 4.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -94.035189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.035189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.035189 (E_RNA) where: Base-Base interactions energy: -46.054 where: short stacking energy: -29.476 Base-Backbone interact. energy: 0.334 local terms energy: -48.315138 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: 1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -295.409426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.409426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.409426 (E_RNA) where: Base-Base interactions energy: -204.077 where: short stacking energy: -82.983 Base-Backbone interact. energy: -0.657 local terms energy: -90.676143 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -23.432 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: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -244.662588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.662588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.662588 (E_RNA) where: Base-Base interactions energy: -152.941 where: short stacking energy: -79.687 Base-Backbone interact. energy: -0.693 local terms energy: -91.028181 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -228.639141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.639141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.639141 (E_RNA) where: Base-Base interactions energy: -142.462 where: short stacking energy: -72.405 Base-Backbone interact. energy: -1.191 local terms energy: -84.985344 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -253.498666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.498666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.498666 (E_RNA) where: Base-Base interactions energy: -167.820 where: short stacking energy: -70.790 Base-Backbone interact. energy: -0.180 local terms energy: -85.498112 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -23.294 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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -214.472443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.472443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.472443 (E_RNA) where: Base-Base interactions energy: -133.157 where: short stacking energy: -61.406 Base-Backbone interact. energy: -0.141 local terms energy: -81.174721 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -202.465046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.465046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.465046 (E_RNA) where: Base-Base interactions energy: -125.342 where: short stacking energy: -59.286 Base-Backbone interact. energy: 0.783 local terms energy: -77.906589 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -9.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -155.453948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.453948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.453948 (E_RNA) where: Base-Base interactions energy: -93.482 where: short stacking energy: -41.488 Base-Backbone interact. energy: -0.047 local terms energy: -61.924270 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -13.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -167.367218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.367218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.367218 (E_RNA) where: Base-Base interactions energy: -106.466 where: short stacking energy: -46.599 Base-Backbone interact. energy: -0.912 local terms energy: -59.988953 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -9.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -105.074749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.074749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.074749 (E_RNA) where: Base-Base interactions energy: -50.234 where: short stacking energy: -26.921 Base-Backbone interact. energy: -0.240 local terms energy: -54.600559 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -3.135 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -93.520642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.520642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.520642 (E_RNA) where: Base-Base interactions energy: -30.695 where: short stacking energy: -32.552 Base-Backbone interact. energy: -0.103 local terms energy: -62.722144 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -298.014594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.014594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.014594 (E_RNA) where: Base-Base interactions energy: -209.446 where: short stacking energy: -87.126 Base-Backbone interact. energy: -0.016 local terms energy: -88.552826 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -236.892523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.892523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.892523 (E_RNA) where: Base-Base interactions energy: -145.529 where: short stacking energy: -74.832 Base-Backbone interact. energy: -0.781 local terms energy: -90.582575 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -24.572 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: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -234.829025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.829025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.829025 (E_RNA) where: Base-Base interactions energy: -144.640 where: short stacking energy: -67.902 Base-Backbone interact. energy: -0.015 local terms energy: -90.173657 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -231.893810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.893810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.893810 (E_RNA) where: Base-Base interactions energy: -156.906 where: short stacking energy: -75.807 Base-Backbone interact. energy: 0.834 local terms energy: -75.822055 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -18.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -211.874190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.874190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.874190 (E_RNA) where: Base-Base interactions energy: -129.351 where: short stacking energy: -61.279 Base-Backbone interact. energy: -0.006 local terms energy: -82.517282 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -15.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -210.146036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.146036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.146036 (E_RNA) where: Base-Base interactions energy: -124.767 where: short stacking energy: -59.236 Base-Backbone interact. energy: -0.065 local terms energy: -85.313665 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -97.196530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.196530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.196530 (E_RNA) where: Base-Base interactions energy: -42.130 where: short stacking energy: -37.780 Base-Backbone interact. energy: -0.177 local terms energy: -54.890131 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -4.752 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: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -94.053035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.053035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.053035 (E_RNA) where: Base-Base interactions energy: -35.503 where: short stacking energy: -30.824 Base-Backbone interact. energy: -0.582 local terms energy: -57.968455 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -93.512065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.512065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.512065 (E_RNA) where: Base-Base interactions energy: -35.006 where: short stacking energy: -35.006 Base-Backbone interact. energy: 1.289 local terms energy: -59.794796 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -7.483 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: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -115.521562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.521562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.521562 (E_RNA) where: Base-Base interactions energy: -58.928 where: short stacking energy: -32.199 Base-Backbone interact. energy: -1.287 local terms energy: -55.307433 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -12.795 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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -307.277205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.277205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.277205 (E_RNA) where: Base-Base interactions energy: -208.812 where: short stacking energy: -92.483 Base-Backbone interact. energy: -0.303 local terms energy: -98.162102 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -24.396 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: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -238.328945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.328945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.328945 (E_RNA) where: Base-Base interactions energy: -151.002 where: short stacking energy: -77.550 Base-Backbone interact. energy: -0.290 local terms energy: -87.037326 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -241.550306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.550306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.550306 (E_RNA) where: Base-Base interactions energy: -168.898 where: short stacking energy: -65.085 Base-Backbone interact. energy: -0.134 local terms energy: -72.518014 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -227.053717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.053717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.053717 (E_RNA) where: Base-Base interactions energy: -146.192 where: short stacking energy: -72.996 Base-Backbone interact. energy: -0.033 local terms energy: -80.828611 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -19.307 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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -223.841385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.841385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.841385 (E_RNA) where: Base-Base interactions energy: -149.352 where: short stacking energy: -70.925 Base-Backbone interact. energy: -0.566 local terms energy: -73.922784 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -215.312515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.312515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.312515 (E_RNA) where: Base-Base interactions energy: -139.004 where: short stacking energy: -63.475 Base-Backbone interact. energy: -0.906 local terms energy: -75.403110 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -9.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -112.990503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.990503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.990503 (E_RNA) where: Base-Base interactions energy: -54.725 where: short stacking energy: -37.221 Base-Backbone interact. energy: -0.130 local terms energy: -58.134840 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -92.160135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.160135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.160135 (E_RNA) where: Base-Base interactions energy: -43.036 where: short stacking energy: -39.425 Base-Backbone interact. energy: -0.798 local terms energy: -48.325438 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: 5.492 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: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -167.257214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.257214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.257214 (E_RNA) where: Base-Base interactions energy: -99.993 where: short stacking energy: -53.664 Base-Backbone interact. energy: -0.099 local terms energy: -67.165187 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -12.700 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: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -102.869918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.869918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.869918 (E_RNA) where: Base-Base interactions energy: -51.339 where: short stacking energy: -36.213 Base-Backbone interact. energy: -0.118 local terms energy: -51.412490 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -9.683 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -6.250 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: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -297.492479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.492479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.492479 (E_RNA) where: Base-Base interactions energy: -208.250 where: short stacking energy: -87.891 Base-Backbone interact. energy: -0.098 local terms energy: -89.145073 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -245.630924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.630924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.630924 (E_RNA) where: Base-Base interactions energy: -156.306 where: short stacking energy: -65.841 Base-Backbone interact. energy: -0.198 local terms energy: -89.127146 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -237.308783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.308783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.308783 (E_RNA) where: Base-Base interactions energy: -147.948 where: short stacking energy: -76.291 Base-Backbone interact. energy: -0.280 local terms energy: -89.080649 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -235.090949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.090949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.090949 (E_RNA) where: Base-Base interactions energy: -161.884 where: short stacking energy: -69.613 Base-Backbone interact. energy: -0.241 local terms energy: -72.966292 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -14.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -213.783110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.783110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.783110 (E_RNA) where: Base-Base interactions energy: -132.854 where: short stacking energy: -56.957 Base-Backbone interact. energy: -0.722 local terms energy: -80.206309 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -211.493341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.493341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.493341 (E_RNA) where: Base-Base interactions energy: -135.266 where: short stacking energy: -60.460 Base-Backbone interact. energy: -0.284 local terms energy: -75.943459 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -15.764 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: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -109.467109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.467109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.467109 (E_RNA) where: Base-Base interactions energy: -47.382 where: short stacking energy: -18.469 Base-Backbone interact. energy: -0.600 local terms energy: -61.484838 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -138.003761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.003761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.003761 (E_RNA) where: Base-Base interactions energy: -84.885 where: short stacking energy: -43.198 Base-Backbone interact. energy: -0.311 local terms energy: -52.808360 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -10.485 flat angles C4'-P-C4' energy: -9.409 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -10.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -91.126658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.126658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.126658 (E_RNA) where: Base-Base interactions energy: -33.303 where: short stacking energy: -25.938 Base-Backbone interact. energy: -0.130 local terms energy: -57.693515 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -3.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -88.982668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.982668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.982668 (E_RNA) where: Base-Base interactions energy: -33.746 where: short stacking energy: -33.562 Base-Backbone interact. energy: -0.119 local terms energy: -55.118371 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -3.718 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: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -304.578813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.578813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.578813 (E_RNA) where: Base-Base interactions energy: -205.901 where: short stacking energy: -89.805 Base-Backbone interact. energy: -0.996 local terms energy: -97.681410 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -26.528 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: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -250.937845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.937845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.937845 (E_RNA) where: Base-Base interactions energy: -167.965 where: short stacking energy: -76.106 Base-Backbone interact. energy: -0.071 local terms energy: -82.901953 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -244.975909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.975909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.975909 (E_RNA) where: Base-Base interactions energy: -154.264 where: short stacking energy: -72.914 Base-Backbone interact. energy: -0.314 local terms energy: -90.398292 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -233.514960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.514960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.514960 (E_RNA) where: Base-Base interactions energy: -149.059 where: short stacking energy: -78.401 Base-Backbone interact. energy: -0.179 local terms energy: -84.276682 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -16.889 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: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -201.207747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.207747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.207747 (E_RNA) where: Base-Base interactions energy: -121.951 where: short stacking energy: -54.645 Base-Backbone interact. energy: -0.329 local terms energy: -78.928186 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -211.872893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.872893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.872893 (E_RNA) where: Base-Base interactions energy: -137.748 where: short stacking energy: -64.240 Base-Backbone interact. energy: -0.150 local terms energy: -73.975210 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -169.320187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.320187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.320187 (E_RNA) where: Base-Base interactions energy: -99.751 where: short stacking energy: -54.204 Base-Backbone interact. energy: -0.579 local terms energy: -68.990065 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -10.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -135.195695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.195695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.195695 (E_RNA) where: Base-Base interactions energy: -68.730 where: short stacking energy: -26.908 Base-Backbone interact. energy: -0.073 local terms energy: -66.393003 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -95.162797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.162797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.162797 (E_RNA) where: Base-Base interactions energy: -36.265 where: short stacking energy: -34.218 Base-Backbone interact. energy: -0.218 local terms energy: -58.678916 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: 4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -80.256823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.256823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.256823 (E_RNA) where: Base-Base interactions energy: -29.788 where: short stacking energy: -27.318 Base-Backbone interact. energy: -0.586 local terms energy: -49.883170 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -10.311 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: 1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -303.336964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.336964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.336964 (E_RNA) where: Base-Base interactions energy: -209.958 where: short stacking energy: -90.540 Base-Backbone interact. energy: -0.044 local terms energy: -93.335527 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -26.060 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: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -247.682206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.682206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.682206 (E_RNA) where: Base-Base interactions energy: -162.847 where: short stacking energy: -73.697 Base-Backbone interact. energy: -0.128 local terms energy: -84.707248 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -21.953 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: 101 Temperature: 1.000000 Total energy: -240.826996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.826996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.826996 (E_RNA) where: Base-Base interactions energy: -153.575 where: short stacking energy: -62.736 Base-Backbone interact. energy: 0.207 local terms energy: -87.459158 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -214.613935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.613935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.613935 (E_RNA) where: Base-Base interactions energy: -140.013 where: short stacking energy: -71.014 Base-Backbone interact. energy: -0.201 local terms energy: -74.399325 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -11.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -227.838517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.838517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.838517 (E_RNA) where: Base-Base interactions energy: -153.412 where: short stacking energy: -74.965 Base-Backbone interact. energy: -1.005 local terms energy: -73.421977 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -17.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -206.259983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.259983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.259983 (E_RNA) where: Base-Base interactions energy: -131.759 where: short stacking energy: -67.115 Base-Backbone interact. energy: -0.212 local terms energy: -74.288754 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -16.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -154.887382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.887382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.887382 (E_RNA) where: Base-Base interactions energy: -90.850 where: short stacking energy: -48.125 Base-Backbone interact. energy: -1.659 local terms energy: -62.378438 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -9.016 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -11.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -109.384666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.384666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.384666 (E_RNA) where: Base-Base interactions energy: -58.907 where: short stacking energy: -32.625 Base-Backbone interact. energy: 1.964 local terms energy: -52.441610 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -0.900 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: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -93.266593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.266593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.266593 (E_RNA) where: Base-Base interactions energy: -35.431 where: short stacking energy: -29.993 Base-Backbone interact. energy: -0.873 local terms energy: -56.962851 where: bonds (distance) C4'-P energy: -9.643 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -92.811605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.811605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.811605 (E_RNA) where: Base-Base interactions energy: -48.147 where: short stacking energy: -36.836 Base-Backbone interact. energy: 0.911 local terms energy: -45.576208 where: bonds (distance) C4'-P energy: -10.744 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -303.933311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.933311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.933311 (E_RNA) where: Base-Base interactions energy: -213.018 where: short stacking energy: -89.098 Base-Backbone interact. energy: -0.039 local terms energy: -90.877042 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -232.801703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.801703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.801703 (E_RNA) where: Base-Base interactions energy: -149.536 where: short stacking energy: -66.339 Base-Backbone interact. energy: -0.317 local terms energy: -82.948689 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -251.524189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.524189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.524189 (E_RNA) where: Base-Base interactions energy: -170.935 where: short stacking energy: -72.385 Base-Backbone interact. energy: -1.968 local terms energy: -78.621524 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -21.395 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: 102 Temperature: 1.050000 Total energy: -218.449711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.449711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.449711 (E_RNA) where: Base-Base interactions energy: -134.428 where: short stacking energy: -63.057 Base-Backbone interact. energy: -0.047 local terms energy: -83.974951 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -22.420 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: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -206.377230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.377230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.377230 (E_RNA) where: Base-Base interactions energy: -133.414 where: short stacking energy: -57.645 Base-Backbone interact. energy: -0.688 local terms energy: -72.275474 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -13.182 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: 102 Temperature: 1.150000 Total energy: -220.887624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.887624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.887624 (E_RNA) where: Base-Base interactions energy: -138.183 where: short stacking energy: -73.424 Base-Backbone interact. energy: -0.172 local terms energy: -82.532365 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -16.710 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: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -152.400800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.400800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.400800 (E_RNA) where: Base-Base interactions energy: -87.045 where: short stacking energy: -46.392 Base-Backbone interact. energy: -0.697 local terms energy: -64.658680 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -9.521 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -108.613063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.613063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.613063 (E_RNA) where: Base-Base interactions energy: -51.804 where: short stacking energy: -35.412 Base-Backbone interact. energy: 0.343 local terms energy: -57.152810 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -4.129 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: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -95.520768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.520768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.520768 (E_RNA) where: Base-Base interactions energy: -45.128 where: short stacking energy: -39.509 Base-Backbone interact. energy: -0.123 local terms energy: -50.269497 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -3.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -97.255745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.255745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.255745 (E_RNA) where: Base-Base interactions energy: -49.167 where: short stacking energy: -24.169 Base-Backbone interact. energy: -0.262 local terms energy: -47.827111 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -12.805 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: 3.040 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: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -301.460515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.460515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.460515 (E_RNA) where: Base-Base interactions energy: -212.218 where: short stacking energy: -89.133 Base-Backbone interact. energy: -0.449 local terms energy: -88.793375 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -241.007889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.007889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.007889 (E_RNA) where: Base-Base interactions energy: -157.299 where: short stacking energy: -63.483 Base-Backbone interact. energy: -0.558 local terms energy: -83.151756 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -19.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -231.474635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.474635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.474635 (E_RNA) where: Base-Base interactions energy: -149.613 where: short stacking energy: -74.802 Base-Backbone interact. energy: -0.067 local terms energy: -81.794400 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -19.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -231.516884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.516884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.516884 (E_RNA) where: Base-Base interactions energy: -155.167 where: short stacking energy: -70.460 Base-Backbone interact. energy: 0.511 local terms energy: -76.860871 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -213.685379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.685379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.685379 (E_RNA) where: Base-Base interactions energy: -140.986 where: short stacking energy: -53.353 Base-Backbone interact. energy: -0.290 local terms energy: -72.409399 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -16.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -213.468346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.468346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.468346 (E_RNA) where: Base-Base interactions energy: -131.184 where: short stacking energy: -72.177 Base-Backbone interact. energy: -0.127 local terms energy: -82.156918 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -19.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -167.575102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.575102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.575102 (E_RNA) where: Base-Base interactions energy: -101.467 where: short stacking energy: -54.088 Base-Backbone interact. energy: -0.479 local terms energy: -65.628688 where: bonds (distance) C4'-P energy: -10.767 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -13.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -115.614217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.614217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.614217 (E_RNA) where: Base-Base interactions energy: -57.938 where: short stacking energy: -42.710 Base-Backbone interact. energy: -0.297 local terms energy: -57.378538 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -87.354864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.354864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.354864 (E_RNA) where: Base-Base interactions energy: -38.379 where: short stacking energy: -22.159 Base-Backbone interact. energy: -0.125 local terms energy: -48.851157 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: 5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -115.219731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.219731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.219731 (E_RNA) where: Base-Base interactions energy: -57.310 where: short stacking energy: -26.134 Base-Backbone interact. energy: -0.447 local terms energy: -57.463429 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: 1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -302.842510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.842510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.842510 (E_RNA) where: Base-Base interactions energy: -206.081 where: short stacking energy: -90.429 Base-Backbone interact. energy: -0.142 local terms energy: -96.619202 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -246.210131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.210131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.210131 (E_RNA) where: Base-Base interactions energy: -168.579 where: short stacking energy: -66.922 Base-Backbone interact. energy: -0.080 local terms energy: -77.551307 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -9.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -238.624006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.624006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.624006 (E_RNA) where: Base-Base interactions energy: -161.917 where: short stacking energy: -75.154 Base-Backbone interact. energy: 0.254 local terms energy: -76.961496 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -234.756510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.756510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.756510 (E_RNA) where: Base-Base interactions energy: -159.660 where: short stacking energy: -73.066 Base-Backbone interact. energy: -1.032 local terms energy: -74.063794 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -15.627 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -222.237180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.237180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.237180 (E_RNA) where: Base-Base interactions energy: -151.867 where: short stacking energy: -63.993 Base-Backbone interact. energy: -0.311 local terms energy: -70.059457 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -13.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -206.368773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.368773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.368773 (E_RNA) where: Base-Base interactions energy: -141.666 where: short stacking energy: -73.502 Base-Backbone interact. energy: -0.013 local terms energy: -64.689198 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -10.922 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -105.136335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.136335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.136335 (E_RNA) where: Base-Base interactions energy: -41.186 where: short stacking energy: -39.131 Base-Backbone interact. energy: -0.051 local terms energy: -63.899934 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: -8.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -133.015614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.015614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.015614 (E_RNA) where: Base-Base interactions energy: -68.822 where: short stacking energy: -37.229 Base-Backbone interact. energy: -0.245 local terms energy: -63.948602 where: bonds (distance) C4'-P energy: -10.373 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -94.713603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.713603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.713603 (E_RNA) where: Base-Base interactions energy: -42.547 where: short stacking energy: -20.690 Base-Backbone interact. energy: -0.575 local terms energy: -51.592423 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -10.996 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: 3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -97.500290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.500290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.500290 (E_RNA) where: Base-Base interactions energy: -35.436 where: short stacking energy: -34.633 Base-Backbone interact. energy: 0.556 local terms energy: -62.619676 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -2.393 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: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -297.336987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.336987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.336987 (E_RNA) where: Base-Base interactions energy: -205.793 where: short stacking energy: -87.088 Base-Backbone interact. energy: -0.014 local terms energy: -91.530385 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -231.375297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.375297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.375297 (E_RNA) where: Base-Base interactions energy: -147.259 where: short stacking energy: -71.622 Base-Backbone interact. energy: -0.093 local terms energy: -84.022919 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -20.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -233.873093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.873093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.873093 (E_RNA) where: Base-Base interactions energy: -155.683 where: short stacking energy: -65.934 Base-Backbone interact. energy: -0.176 local terms energy: -78.014360 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -217.761653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.761653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.761653 (E_RNA) where: Base-Base interactions energy: -146.036 where: short stacking energy: -62.505 Base-Backbone interact. energy: -0.098 local terms energy: -71.627399 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -9.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -232.380734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.380734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.380734 (E_RNA) where: Base-Base interactions energy: -153.332 where: short stacking energy: -68.203 Base-Backbone interact. energy: -0.138 local terms energy: -78.910287 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -213.455634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.455634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.455634 (E_RNA) where: Base-Base interactions energy: -137.962 where: short stacking energy: -69.137 Base-Backbone interact. energy: -0.068 local terms energy: -75.426332 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -14.468 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: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -113.331214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.331214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.331214 (E_RNA) where: Base-Base interactions energy: -45.467 where: short stacking energy: -40.774 Base-Backbone interact. energy: -0.102 local terms energy: -67.761976 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -9.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -153.408763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.408763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.408763 (E_RNA) where: Base-Base interactions energy: -89.488 where: short stacking energy: -50.515 Base-Backbone interact. energy: -0.063 local terms energy: -63.857061 where: bonds (distance) C4'-P energy: -10.445 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -10.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -166.410400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.410400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.410400 (E_RNA) where: Base-Base interactions energy: -103.765 where: short stacking energy: -36.050 Base-Backbone interact. energy: -0.257 local terms energy: -62.388774 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -85.050703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.050703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.050703 (E_RNA) where: Base-Base interactions energy: -25.708 where: short stacking energy: -25.708 Base-Backbone interact. energy: 0.476 local terms energy: -59.818829 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -5.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -305.687537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.687537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.687537 (E_RNA) where: Base-Base interactions energy: -216.441 where: short stacking energy: -93.194 Base-Backbone interact. energy: -0.021 local terms energy: -89.225914 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -232.778717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.778717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.778717 (E_RNA) where: Base-Base interactions energy: -147.270 where: short stacking energy: -70.307 Base-Backbone interact. energy: -1.105 local terms energy: -84.403441 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -19.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -227.550628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.550628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.550628 (E_RNA) where: Base-Base interactions energy: -156.768 where: short stacking energy: -84.747 Base-Backbone interact. energy: -0.014 local terms energy: -70.769422 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -7.376 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -20.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -237.914527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.914527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.914527 (E_RNA) where: Base-Base interactions energy: -161.178 where: short stacking energy: -73.638 Base-Backbone interact. energy: 0.830 local terms energy: -77.566553 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -220.496991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.496991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.496991 (E_RNA) where: Base-Base interactions energy: -139.790 where: short stacking energy: -66.138 Base-Backbone interact. energy: -0.918 local terms energy: -79.789787 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -16.205 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: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -212.744509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.744509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.744509 (E_RNA) where: Base-Base interactions energy: -130.152 where: short stacking energy: -46.712 Base-Backbone interact. energy: -0.899 local terms energy: -81.693041 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -126.406947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.406947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.406947 (E_RNA) where: Base-Base interactions energy: -60.752 where: short stacking energy: -44.781 Base-Backbone interact. energy: -0.488 local terms energy: -65.167532 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -11.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -91.543659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.543659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.543659 (E_RNA) where: Base-Base interactions energy: -41.193 where: short stacking energy: -35.548 Base-Backbone interact. energy: -0.705 local terms energy: -49.645677 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -4.805 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: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -176.827051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.827051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.827051 (E_RNA) where: Base-Base interactions energy: -106.948 where: short stacking energy: -48.219 Base-Backbone interact. energy: -0.117 local terms energy: -69.761287 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -16.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -87.701816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.701816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.701816 (E_RNA) where: Base-Base interactions energy: -33.654 where: short stacking energy: -22.166 Base-Backbone interact. energy: -0.915 local terms energy: -53.132664 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: 3.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -302.447496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.447496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.447496 (E_RNA) where: Base-Base interactions energy: -211.251 where: short stacking energy: -84.915 Base-Backbone interact. energy: -0.015 local terms energy: -91.181469 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -225.318168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.318168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.318168 (E_RNA) where: Base-Base interactions energy: -151.062 where: short stacking energy: -63.407 Base-Backbone interact. energy: -0.157 local terms energy: -74.098640 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -222.939769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.939769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.939769 (E_RNA) where: Base-Base interactions energy: -141.194 where: short stacking energy: -64.376 Base-Backbone interact. energy: -0.585 local terms energy: -81.160777 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -13.976 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: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -227.308973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.308973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.308973 (E_RNA) where: Base-Base interactions energy: -145.726 where: short stacking energy: -53.486 Base-Backbone interact. energy: -0.161 local terms energy: -81.421963 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -14.093 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: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -209.453231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.453231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.453231 (E_RNA) where: Base-Base interactions energy: -136.387 where: short stacking energy: -63.622 Base-Backbone interact. energy: -0.049 local terms energy: -73.017318 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -10.774 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -207.064507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.064507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.064507 (E_RNA) where: Base-Base interactions energy: -138.121 where: short stacking energy: -57.759 Base-Backbone interact. energy: -0.357 local terms energy: -68.586469 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -9.923 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -13.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -109.519231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.519231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.519231 (E_RNA) where: Base-Base interactions energy: -52.624 where: short stacking energy: -52.624 Base-Backbone interact. energy: -0.023 local terms energy: -56.872332 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -162.385207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.385207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.385207 (E_RNA) where: Base-Base interactions energy: -101.722 where: short stacking energy: -50.491 Base-Backbone interact. energy: -0.097 local terms energy: -60.565911 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -10.604 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -83.441532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.441532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.441532 (E_RNA) where: Base-Base interactions energy: -27.808 where: short stacking energy: -27.908 Base-Backbone interact. energy: -0.071 local terms energy: -55.562580 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -94.370289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.370289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.370289 (E_RNA) where: Base-Base interactions energy: -32.527 where: short stacking energy: -26.254 Base-Backbone interact. energy: -0.038 local terms energy: -61.804425 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -6.639 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: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -304.027965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.027965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.027965 (E_RNA) where: Base-Base interactions energy: -207.658 where: short stacking energy: -87.060 Base-Backbone interact. energy: -0.037 local terms energy: -96.332448 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -228.379015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.379015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.379015 (E_RNA) where: Base-Base interactions energy: -150.420 where: short stacking energy: -63.295 Base-Backbone interact. energy: -0.366 local terms energy: -77.593297 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -13.439 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: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -230.316524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.316524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.316524 (E_RNA) where: Base-Base interactions energy: -146.176 where: short stacking energy: -82.966 Base-Backbone interact. energy: -0.025 local terms energy: -84.115409 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -24.493 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: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -232.424117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.424117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.424117 (E_RNA) where: Base-Base interactions energy: -155.401 where: short stacking energy: -69.127 Base-Backbone interact. energy: -0.197 local terms energy: -76.825253 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -4.088 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -198.166810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.166810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.166810 (E_RNA) where: Base-Base interactions energy: -127.147 where: short stacking energy: -52.927 Base-Backbone interact. energy: -0.141 local terms energy: -70.878913 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -9.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -204.808315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.808315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.808315 (E_RNA) where: Base-Base interactions energy: -137.456 where: short stacking energy: -61.920 Base-Backbone interact. energy: -0.354 local terms energy: -66.998490 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -14.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -179.373719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.373719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.373719 (E_RNA) where: Base-Base interactions energy: -113.040 where: short stacking energy: -49.435 Base-Backbone interact. energy: -0.710 local terms energy: -65.623623 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -15.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -105.433080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.433080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.433080 (E_RNA) where: Base-Base interactions energy: -55.740 where: short stacking energy: -35.722 Base-Backbone interact. energy: -0.205 local terms energy: -49.488169 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -8.603 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -88.589593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.589593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.589593 (E_RNA) where: Base-Base interactions energy: -34.235 where: short stacking energy: -34.235 Base-Backbone interact. energy: -0.093 local terms energy: -54.261011 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -10.189 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -86.785021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.785021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.785021 (E_RNA) where: Base-Base interactions energy: -33.407 where: short stacking energy: -28.281 Base-Backbone interact. energy: -0.359 local terms energy: -53.019142 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: 1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -301.343861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.343861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.343861 (E_RNA) where: Base-Base interactions energy: -210.165 where: short stacking energy: -89.230 Base-Backbone interact. energy: -0.045 local terms energy: -91.134236 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -235.716278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.716278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.716278 (E_RNA) where: Base-Base interactions energy: -151.342 where: short stacking energy: -75.063 Base-Backbone interact. energy: -0.192 local terms energy: -84.182784 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -21.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -232.051299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.051299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.051299 (E_RNA) where: Base-Base interactions energy: -149.992 where: short stacking energy: -69.038 Base-Backbone interact. energy: -0.871 local terms energy: -81.189085 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -221.294140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.294140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.294140 (E_RNA) where: Base-Base interactions energy: -140.429 where: short stacking energy: -69.687 Base-Backbone interact. energy: -0.028 local terms energy: -80.837259 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -15.524 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -214.600451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.600451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.600451 (E_RNA) where: Base-Base interactions energy: -139.970 where: short stacking energy: -60.542 Base-Backbone interact. energy: 0.886 local terms energy: -75.516098 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -187.678810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.678810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.678810 (E_RNA) where: Base-Base interactions energy: -121.874 where: short stacking energy: -47.041 Base-Backbone interact. energy: -0.873 local terms energy: -64.931224 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -6.519 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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -213.845977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.845977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.845977 (E_RNA) where: Base-Base interactions energy: -137.491 where: short stacking energy: -65.753 Base-Backbone interact. energy: -0.100 local terms energy: -76.254506 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -3.258 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -99.035680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.035680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.035680 (E_RNA) where: Base-Base interactions energy: -42.681 where: short stacking energy: -31.183 Base-Backbone interact. energy: 3.147 local terms energy: -59.502178 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: 1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -93.690582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.690582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.690582 (E_RNA) where: Base-Base interactions energy: -38.600 where: short stacking energy: -27.289 Base-Backbone interact. energy: 1.086 local terms energy: -56.176782 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: 0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -83.685461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.685461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.685461 (E_RNA) where: Base-Base interactions energy: -32.866 where: short stacking energy: -32.866 Base-Backbone interact. energy: -0.274 local terms energy: -50.545916 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: 1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -301.549038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.549038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.549038 (E_RNA) where: Base-Base interactions energy: -209.122 where: short stacking energy: -85.584 Base-Backbone interact. energy: -0.102 local terms energy: -92.324946 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -238.659328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.659328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.659328 (E_RNA) where: Base-Base interactions energy: -149.300 where: short stacking energy: -73.078 Base-Backbone interact. energy: -0.294 local terms energy: -89.064498 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -23.954 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: 110 Temperature: 1.000000 Total energy: -231.528302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.528302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.528302 (E_RNA) where: Base-Base interactions energy: -142.823 where: short stacking energy: -64.043 Base-Backbone interact. energy: -0.193 local terms energy: -88.512381 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -237.442323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.442323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.442323 (E_RNA) where: Base-Base interactions energy: -158.557 where: short stacking energy: -67.026 Base-Backbone interact. energy: -0.060 local terms energy: -78.825551 where: bonds (distance) C4'-P energy: -10.242 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -17.293 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: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -202.006547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.006547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.006547 (E_RNA) where: Base-Base interactions energy: -126.399 where: short stacking energy: -49.349 Base-Backbone interact. energy: -0.103 local terms energy: -75.504344 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -13.416 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: 110 Temperature: 1.150000 Total energy: -184.223931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.223931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.223931 (E_RNA) where: Base-Base interactions energy: -114.489 where: short stacking energy: -57.216 Base-Backbone interact. energy: -0.049 local terms energy: -69.685985 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -14.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -201.422041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.422041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.422041 (E_RNA) where: Base-Base interactions energy: -131.334 where: short stacking energy: -60.980 Base-Backbone interact. energy: -0.201 local terms energy: -69.886777 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -93.916927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.916927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.916927 (E_RNA) where: Base-Base interactions energy: -37.313 where: short stacking energy: -29.181 Base-Backbone interact. energy: -0.125 local terms energy: -56.478655 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -100.919556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.919556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.919556 (E_RNA) where: Base-Base interactions energy: -35.730 where: short stacking energy: -35.730 Base-Backbone interact. energy: -0.219 local terms energy: -64.970736 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -11.894 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -8.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -88.146171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.146171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.146171 (E_RNA) where: Base-Base interactions energy: -31.191 where: short stacking energy: -26.763 Base-Backbone interact. energy: -1.211 local terms energy: -55.744124 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -4.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -302.023535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.023535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.023535 (E_RNA) where: Base-Base interactions energy: -211.971 where: short stacking energy: -89.774 Base-Backbone interact. energy: -0.281 local terms energy: -89.770837 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -241.874805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.874805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.874805 (E_RNA) where: Base-Base interactions energy: -155.464 where: short stacking energy: -79.035 Base-Backbone interact. energy: -0.133 local terms energy: -86.277094 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -237.891067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.891067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.891067 (E_RNA) where: Base-Base interactions energy: -147.035 where: short stacking energy: -69.319 Base-Backbone interact. energy: -0.078 local terms energy: -90.777577 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -248.305714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.305714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.305714 (E_RNA) where: Base-Base interactions energy: -161.784 where: short stacking energy: -71.555 Base-Backbone interact. energy: 0.214 local terms energy: -86.735777 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -206.297460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.297460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.297460 (E_RNA) where: Base-Base interactions energy: -142.234 where: short stacking energy: -60.868 Base-Backbone interact. energy: -0.114 local terms energy: -63.949582 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -208.883666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.883666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.883666 (E_RNA) where: Base-Base interactions energy: -137.424 where: short stacking energy: -62.543 Base-Backbone interact. energy: -0.214 local terms energy: -71.245078 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -181.605058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.605058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.605058 (E_RNA) where: Base-Base interactions energy: -112.977 where: short stacking energy: -49.113 Base-Backbone interact. energy: 0.901 local terms energy: -69.528420 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -6.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -94.573772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.573772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.573772 (E_RNA) where: Base-Base interactions energy: -38.681 where: short stacking energy: -21.398 Base-Backbone interact. energy: -0.119 local terms energy: -55.774228 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: 3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -92.827385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.827385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.827385 (E_RNA) where: Base-Base interactions energy: -36.040 where: short stacking energy: -36.040 Base-Backbone interact. energy: -0.186 local terms energy: -56.601813 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: 0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -84.071149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.071149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.071149 (E_RNA) where: Base-Base interactions energy: -37.684 where: short stacking energy: -35.927 Base-Backbone interact. energy: 1.600 local terms energy: -47.986455 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -9.928 flat angles C4'-P-C4' energy: -11.698 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -295.223249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.223249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.223249 (E_RNA) where: Base-Base interactions energy: -196.099 where: short stacking energy: -74.845 Base-Backbone interact. energy: -0.737 local terms energy: -98.386750 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -234.966620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.966620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.966620 (E_RNA) where: Base-Base interactions energy: -145.260 where: short stacking energy: -72.991 Base-Backbone interact. energy: -0.206 local terms energy: -89.500495 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -236.669424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.669424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.669424 (E_RNA) where: Base-Base interactions energy: -146.309 where: short stacking energy: -81.751 Base-Backbone interact. energy: -0.001 local terms energy: -90.359169 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -24.142 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: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -245.891887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.891887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.891887 (E_RNA) where: Base-Base interactions energy: -164.219 where: short stacking energy: -66.588 Base-Backbone interact. energy: -0.842 local terms energy: -80.830621 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -19.021 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -198.280046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.280046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.280046 (E_RNA) where: Base-Base interactions energy: -133.542 where: short stacking energy: -47.982 Base-Backbone interact. energy: -1.058 local terms energy: -63.679839 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -10.470 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -11.770 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: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -212.591180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.591180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.591180 (E_RNA) where: Base-Base interactions energy: -132.924 where: short stacking energy: -56.296 Base-Backbone interact. energy: 1.152 local terms energy: -80.818667 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -15.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -165.308133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.308133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.308133 (E_RNA) where: Base-Base interactions energy: -107.038 where: short stacking energy: -43.998 Base-Backbone interact. energy: -1.101 local terms energy: -57.168962 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -102.955531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.955531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.955531 (E_RNA) where: Base-Base interactions energy: -46.264 where: short stacking energy: -30.134 Base-Backbone interact. energy: -0.146 local terms energy: -56.545945 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -10.273 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -4.473 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: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -92.202510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.202510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.202510 (E_RNA) where: Base-Base interactions energy: -37.194 where: short stacking energy: -37.194 Base-Backbone interact. energy: -0.021 local terms energy: -54.987188 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -11.310 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -96.289043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.289043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.289043 (E_RNA) where: Base-Base interactions energy: -31.617 where: short stacking energy: -31.617 Base-Backbone interact. energy: -0.352 local terms energy: -64.320332 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -302.275150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.275150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.275150 (E_RNA) where: Base-Base interactions energy: -209.643 where: short stacking energy: -90.542 Base-Backbone interact. energy: -0.074 local terms energy: -92.557560 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -13.613 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: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -235.179366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.179366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.179366 (E_RNA) where: Base-Base interactions energy: -148.524 where: short stacking energy: -74.848 Base-Backbone interact. energy: -0.251 local terms energy: -86.404313 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -20.558 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: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -232.003123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.003123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.003123 (E_RNA) where: Base-Base interactions energy: -153.717 where: short stacking energy: -66.479 Base-Backbone interact. energy: -0.842 local terms energy: -77.443919 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -11.311 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -15.641 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: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -224.895922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.895922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.895922 (E_RNA) where: Base-Base interactions energy: -151.147 where: short stacking energy: -66.457 Base-Backbone interact. energy: -0.126 local terms energy: -73.623277 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -229.212919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.212919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.212919 (E_RNA) where: Base-Base interactions energy: -154.013 where: short stacking energy: -58.011 Base-Backbone interact. energy: 0.314 local terms energy: -75.513244 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -185.669047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.669047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.669047 (E_RNA) where: Base-Base interactions energy: -128.033 where: short stacking energy: -58.291 Base-Backbone interact. energy: 0.025 local terms energy: -57.661173 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -11.664 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -7.382 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: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -185.854554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.854554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.854554 (E_RNA) where: Base-Base interactions energy: -120.598 where: short stacking energy: -56.033 Base-Backbone interact. energy: -0.179 local terms energy: -65.077580 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -14.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -127.370226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.370226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.370226 (E_RNA) where: Base-Base interactions energy: -56.861 where: short stacking energy: -32.499 Base-Backbone interact. energy: -0.341 local terms energy: -70.168059 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -4.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -89.639640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.639640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.639640 (E_RNA) where: Base-Base interactions energy: -31.271 where: short stacking energy: -31.271 Base-Backbone interact. energy: -0.134 local terms energy: -58.234796 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -89.656485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.656485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.656485 (E_RNA) where: Base-Base interactions energy: -44.999 where: short stacking energy: -36.609 Base-Backbone interact. energy: -1.002 local terms energy: -43.655521 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: -1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -300.274942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.274942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.274942 (E_RNA) where: Base-Base interactions energy: -206.540 where: short stacking energy: -84.829 Base-Backbone interact. energy: -0.001 local terms energy: -93.734705 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -247.705517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.705517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.705517 (E_RNA) where: Base-Base interactions energy: -163.989 where: short stacking energy: -72.364 Base-Backbone interact. energy: -0.391 local terms energy: -83.325661 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -245.095035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.095035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.095035 (E_RNA) where: Base-Base interactions energy: -163.029 where: short stacking energy: -61.447 Base-Backbone interact. energy: -0.418 local terms energy: -81.648474 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -222.000700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.000700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.000700 (E_RNA) where: Base-Base interactions energy: -148.857 where: short stacking energy: -70.025 Base-Backbone interact. energy: 0.820 local terms energy: -73.963835 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -16.046 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: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -219.045340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.045340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.045340 (E_RNA) where: Base-Base interactions energy: -140.217 where: short stacking energy: -56.009 Base-Backbone interact. energy: -0.219 local terms energy: -78.609498 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -15.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -197.067723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.067723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.067723 (E_RNA) where: Base-Base interactions energy: -124.791 where: short stacking energy: -59.697 Base-Backbone interact. energy: -0.057 local terms energy: -72.219291 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -222.929592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.929592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.929592 (E_RNA) where: Base-Base interactions energy: -141.082 where: short stacking energy: -61.968 Base-Backbone interact. energy: -0.458 local terms energy: -81.389833 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -97.108651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.108651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.108651 (E_RNA) where: Base-Base interactions energy: -29.627 where: short stacking energy: -29.007 Base-Backbone interact. energy: -0.309 local terms energy: -67.172244 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -3.409 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: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -88.721264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.721264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.721264 (E_RNA) where: Base-Base interactions energy: -29.289 where: short stacking energy: -27.994 Base-Backbone interact. energy: -1.270 local terms energy: -58.162383 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -87.635147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.635147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.635147 (E_RNA) where: Base-Base interactions energy: -31.275 where: short stacking energy: -30.026 Base-Backbone interact. energy: -0.123 local terms energy: -56.237058 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -297.656143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.656143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.656143 (E_RNA) where: Base-Base interactions energy: -207.023 where: short stacking energy: -89.298 Base-Backbone interact. energy: -0.267 local terms energy: -90.366040 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -266.590008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.590008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.590008 (E_RNA) where: Base-Base interactions energy: -180.459 where: short stacking energy: -72.918 Base-Backbone interact. energy: -1.281 local terms energy: -84.850460 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -233.460281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.460281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.460281 (E_RNA) where: Base-Base interactions energy: -151.541 where: short stacking energy: -70.301 Base-Backbone interact. energy: -2.018 local terms energy: -79.900880 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -215.564657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.564657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.564657 (E_RNA) where: Base-Base interactions energy: -140.173 where: short stacking energy: -62.697 Base-Backbone interact. energy: -0.118 local terms energy: -75.272896 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -10.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -220.205772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.205772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.205772 (E_RNA) where: Base-Base interactions energy: -145.890 where: short stacking energy: -64.470 Base-Backbone interact. energy: -0.837 local terms energy: -73.479303 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -15.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -228.187267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.187267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.187267 (E_RNA) where: Base-Base interactions energy: -151.710 where: short stacking energy: -67.209 Base-Backbone interact. energy: -0.648 local terms energy: -75.828800 where: bonds (distance) C4'-P energy: -9.340 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -19.385 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: 115 Temperature: 1.200000 Total energy: -194.976610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.976610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.976610 (E_RNA) where: Base-Base interactions energy: -114.317 where: short stacking energy: -57.904 Base-Backbone interact. energy: 0.024 local terms energy: -80.684446 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -101.045441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.045441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.045441 (E_RNA) where: Base-Base interactions energy: -43.058 where: short stacking energy: -37.950 Base-Backbone interact. energy: -0.965 local terms energy: -57.022573 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: 0.214 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: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -89.393046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.393046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.393046 (E_RNA) where: Base-Base interactions energy: -35.344 where: short stacking energy: -30.158 Base-Backbone interact. energy: -0.146 local terms energy: -53.903309 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: 4.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -97.865343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.865343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.865343 (E_RNA) where: Base-Base interactions energy: -37.758 where: short stacking energy: -32.012 Base-Backbone interact. energy: -0.195 local terms energy: -59.911839 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -296.638846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.638846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.638846 (E_RNA) where: Base-Base interactions energy: -198.630 where: short stacking energy: -81.163 Base-Backbone interact. energy: -0.296 local terms energy: -97.712535 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -256.722943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.722943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.722943 (E_RNA) where: Base-Base interactions energy: -182.047 where: short stacking energy: -74.316 Base-Backbone interact. energy: -0.531 local terms energy: -74.144892 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -231.312377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.312377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.312377 (E_RNA) where: Base-Base interactions energy: -155.653 where: short stacking energy: -69.145 Base-Backbone interact. energy: -0.245 local terms energy: -75.414210 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -211.242656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.242656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.242656 (E_RNA) where: Base-Base interactions energy: -131.044 where: short stacking energy: -60.549 Base-Backbone interact. energy: 0.814 local terms energy: -81.012513 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -248.239557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.239557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.239557 (E_RNA) where: Base-Base interactions energy: -170.251 where: short stacking energy: -70.298 Base-Backbone interact. energy: 1.917 local terms energy: -79.905849 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -16.385 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: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -212.572647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.572647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.572647 (E_RNA) where: Base-Base interactions energy: -142.017 where: short stacking energy: -61.848 Base-Backbone interact. energy: -0.929 local terms energy: -69.626757 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -4.177 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -210.008621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.008621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.008621 (E_RNA) where: Base-Base interactions energy: -147.995 where: short stacking energy: -68.226 Base-Backbone interact. energy: -0.094 local terms energy: -61.919011 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -5.258 tors. eta vs tors. theta energy: -15.096 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: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -113.158018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.158018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.158018 (E_RNA) where: Base-Base interactions energy: -55.023 where: short stacking energy: -44.014 Base-Backbone interact. energy: -0.539 local terms energy: -57.595955 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -11.523 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -100.163211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.163211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.163211 (E_RNA) where: Base-Base interactions energy: -44.134 where: short stacking energy: -36.231 Base-Backbone interact. energy: -0.835 local terms energy: -55.194839 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -86.427252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.427252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.427252 (E_RNA) where: Base-Base interactions energy: -35.022 where: short stacking energy: -28.349 Base-Backbone interact. energy: -1.402 local terms energy: -50.002944 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: 0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -299.424692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.424692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.424692 (E_RNA) where: Base-Base interactions energy: -208.150 where: short stacking energy: -85.956 Base-Backbone interact. energy: -0.052 local terms energy: -91.222063 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -256.312265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.312265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.312265 (E_RNA) where: Base-Base interactions energy: -178.020 where: short stacking energy: -73.530 Base-Backbone interact. energy: -1.413 local terms energy: -76.879044 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -233.251286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.251286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.251286 (E_RNA) where: Base-Base interactions energy: -157.200 where: short stacking energy: -71.299 Base-Backbone interact. energy: -0.503 local terms energy: -75.548651 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -17.619 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: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -275.808543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.808543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.808543 (E_RNA) where: Base-Base interactions energy: -179.820 where: short stacking energy: -87.413 Base-Backbone interact. energy: -0.006 local terms energy: -95.982634 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -213.514740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.514740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.514740 (E_RNA) where: Base-Base interactions energy: -134.533 where: short stacking energy: -68.597 Base-Backbone interact. energy: -0.063 local terms energy: -78.918785 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -15.834 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: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -213.855719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.855719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.855719 (E_RNA) where: Base-Base interactions energy: -136.131 where: short stacking energy: -63.229 Base-Backbone interact. energy: -0.323 local terms energy: -77.401738 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -13.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -206.741029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.741029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.741029 (E_RNA) where: Base-Base interactions energy: -134.323 where: short stacking energy: -62.454 Base-Backbone interact. energy: -0.109 local terms energy: -72.309386 where: bonds (distance) C4'-P energy: -9.864 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -14.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -93.617313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.617313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.617313 (E_RNA) where: Base-Base interactions energy: -35.814 where: short stacking energy: -31.106 Base-Backbone interact. energy: -0.099 local terms energy: -57.704914 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -94.664969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.664969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.664969 (E_RNA) where: Base-Base interactions energy: -31.298 where: short stacking energy: -29.446 Base-Backbone interact. energy: 0.561 local terms energy: -63.927655 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -1.569 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: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -103.657123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.657123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.657123 (E_RNA) where: Base-Base interactions energy: -46.420 where: short stacking energy: -26.047 Base-Backbone interact. energy: 0.498 local terms energy: -57.735525 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -1.920 tors. eta vs tors. theta energy: -0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -305.332937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.332937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.332937 (E_RNA) where: Base-Base interactions energy: -215.039 where: short stacking energy: -85.778 Base-Backbone interact. energy: 0.118 local terms energy: -90.411451 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -25.824 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: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -260.550748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.550748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.550748 (E_RNA) where: Base-Base interactions energy: -170.379 where: short stacking energy: -74.618 Base-Backbone interact. energy: -0.421 local terms energy: -89.750755 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -293.325037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.325037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.325037 (E_RNA) where: Base-Base interactions energy: -200.210 where: short stacking energy: -91.559 Base-Backbone interact. energy: -0.575 local terms energy: -92.540292 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -229.219347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.219347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.219347 (E_RNA) where: Base-Base interactions energy: -151.252 where: short stacking energy: -67.160 Base-Backbone interact. energy: -0.185 local terms energy: -77.781951 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -13.574 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: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -213.697469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.697469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.697469 (E_RNA) where: Base-Base interactions energy: -136.963 where: short stacking energy: -67.799 Base-Backbone interact. energy: -0.014 local terms energy: -76.720146 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -202.706233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.706233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.706233 (E_RNA) where: Base-Base interactions energy: -130.619 where: short stacking energy: -55.297 Base-Backbone interact. energy: -0.313 local terms energy: -71.774284 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -213.565215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.565215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.565215 (E_RNA) where: Base-Base interactions energy: -139.163 where: short stacking energy: -63.575 Base-Backbone interact. energy: 0.467 local terms energy: -74.869401 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -12.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -90.407312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.407312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.407312 (E_RNA) where: Base-Base interactions energy: -31.934 where: short stacking energy: -31.934 Base-Backbone interact. energy: -0.081 local terms energy: -58.392065 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -95.689503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.689503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.689503 (E_RNA) where: Base-Base interactions energy: -35.776 where: short stacking energy: -34.331 Base-Backbone interact. energy: -0.160 local terms energy: -59.752939 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -5.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -95.844562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.844562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.844562 (E_RNA) where: Base-Base interactions energy: -40.212 where: short stacking energy: -31.750 Base-Backbone interact. energy: -1.988 local terms energy: -53.644418 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -4.195 tors. eta vs tors. theta energy: -7.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -300.637531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.637531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.637531 (E_RNA) where: Base-Base interactions energy: -204.561 where: short stacking energy: -84.462 Base-Backbone interact. energy: -0.006 local terms energy: -96.071087 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -27.486 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: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -283.953142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.953142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.953142 (E_RNA) where: Base-Base interactions energy: -183.351 where: short stacking energy: -88.238 Base-Backbone interact. energy: -0.001 local terms energy: -100.600387 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -28.456 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: 119 Temperature: 1.000000 Total energy: -246.907367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.907367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.907367 (E_RNA) where: Base-Base interactions energy: -170.424 where: short stacking energy: -72.947 Base-Backbone interact. energy: 0.793 local terms energy: -77.275735 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -19.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -218.965257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.965257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.965257 (E_RNA) where: Base-Base interactions energy: -136.477 where: short stacking energy: -65.127 Base-Backbone interact. energy: -0.079 local terms energy: -82.408619 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -18.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -217.069488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.069488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.069488 (E_RNA) where: Base-Base interactions energy: -151.173 where: short stacking energy: -66.670 Base-Backbone interact. energy: -0.104 local terms energy: -65.792326 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -11.495 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: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -219.067839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.067839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.067839 (E_RNA) where: Base-Base interactions energy: -145.861 where: short stacking energy: -51.414 Base-Backbone interact. energy: 0.295 local terms energy: -73.501907 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -199.930710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.930710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.930710 (E_RNA) where: Base-Base interactions energy: -135.057 where: short stacking energy: -53.614 Base-Backbone interact. energy: -0.258 local terms energy: -64.615769 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -14.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -92.451846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.451846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.451846 (E_RNA) where: Base-Base interactions energy: -37.525 where: short stacking energy: -30.657 Base-Backbone interact. energy: -0.498 local terms energy: -54.429095 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -11.802 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -5.761 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: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -106.219651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.219651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.219651 (E_RNA) where: Base-Base interactions energy: -39.037 where: short stacking energy: -34.680 Base-Backbone interact. energy: -0.268 local terms energy: -66.914665 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -81.849081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.849081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.849081 (E_RNA) where: Base-Base interactions energy: -23.693 where: short stacking energy: -20.148 Base-Backbone interact. energy: -0.778 local terms energy: -57.377289 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -302.541228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.541228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.541228 (E_RNA) where: Base-Base interactions energy: -205.273 where: short stacking energy: -85.224 Base-Backbone interact. energy: -0.167 local terms energy: -97.101812 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -24.930 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: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -265.112384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.112384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.112384 (E_RNA) where: Base-Base interactions energy: -178.936 where: short stacking energy: -78.162 Base-Backbone interact. energy: -0.021 local terms energy: -86.155651 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -259.299171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.299171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.299171 (E_RNA) where: Base-Base interactions energy: -176.167 where: short stacking energy: -73.315 Base-Backbone interact. energy: -0.283 local terms energy: -82.849685 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -19.589 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: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -228.829757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.829757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.829757 (E_RNA) where: Base-Base interactions energy: -148.798 where: short stacking energy: -78.285 Base-Backbone interact. energy: -0.008 local terms energy: -80.023701 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -225.894919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.894919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.894919 (E_RNA) where: Base-Base interactions energy: -145.995 where: short stacking energy: -67.318 Base-Backbone interact. energy: -0.049 local terms energy: -79.851639 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -214.267922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.267922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.267922 (E_RNA) where: Base-Base interactions energy: -141.594 where: short stacking energy: -65.109 Base-Backbone interact. energy: -1.013 local terms energy: -71.661240 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -10.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -198.219236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.219236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.219236 (E_RNA) where: Base-Base interactions energy: -123.492 where: short stacking energy: -60.278 Base-Backbone interact. energy: -0.201 local terms energy: -74.526868 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -93.161029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.161029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.161029 (E_RNA) where: Base-Base interactions energy: -31.004 where: short stacking energy: -27.724 Base-Backbone interact. energy: -0.073 local terms energy: -62.083972 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -6.090 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: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -84.021384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.021384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.021384 (E_RNA) where: Base-Base interactions energy: -37.469 where: short stacking energy: -25.185 Base-Backbone interact. energy: -0.187 local terms energy: -46.364999 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: 6.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -84.865362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.865362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.865362 (E_RNA) where: Base-Base interactions energy: -30.517 where: short stacking energy: -30.030 Base-Backbone interact. energy: -0.182 local terms energy: -54.166459 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -7.521 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: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -299.540633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.540633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.540633 (E_RNA) where: Base-Base interactions energy: -205.494 where: short stacking energy: -88.046 Base-Backbone interact. energy: -0.139 local terms energy: -93.907098 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -255.965871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.965871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.965871 (E_RNA) where: Base-Base interactions energy: -170.136 where: short stacking energy: -66.941 Base-Backbone interact. energy: -0.301 local terms energy: -85.528548 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -249.138812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.138812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.138812 (E_RNA) where: Base-Base interactions energy: -159.701 where: short stacking energy: -79.074 Base-Backbone interact. energy: -0.009 local terms energy: -89.429146 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -222.931787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.931787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.931787 (E_RNA) where: Base-Base interactions energy: -156.184 where: short stacking energy: -60.473 Base-Backbone interact. energy: -0.140 local terms energy: -66.608242 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -5.709 tors. eta vs tors. theta energy: -13.952 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: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -215.109270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.109270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.109270 (E_RNA) where: Base-Base interactions energy: -142.161 where: short stacking energy: -61.630 Base-Backbone interact. energy: -0.900 local terms energy: -72.048219 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -11.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -202.556908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.556908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.556908 (E_RNA) where: Base-Base interactions energy: -126.002 where: short stacking energy: -62.517 Base-Backbone interact. energy: -0.185 local terms energy: -76.370138 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -15.145 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: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -206.884045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.884045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.884045 (E_RNA) where: Base-Base interactions energy: -124.562 where: short stacking energy: -61.496 Base-Backbone interact. energy: -0.069 local terms energy: -82.252979 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -94.465134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.465134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.465134 (E_RNA) where: Base-Base interactions energy: -39.931 where: short stacking energy: -39.306 Base-Backbone interact. energy: -0.157 local terms energy: -54.376802 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -4.249 tors. eta vs tors. theta energy: -5.201 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: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -96.900000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.900000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.900000 (E_RNA) where: Base-Base interactions energy: -36.846 where: short stacking energy: -34.484 Base-Backbone interact. energy: -0.184 local terms energy: -59.869706 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -2.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -81.408584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.408584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.408584 (E_RNA) where: Base-Base interactions energy: -42.868 where: short stacking energy: -30.478 Base-Backbone interact. energy: -0.712 local terms energy: -37.828847 where: bonds (distance) C4'-P energy: -8.020 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: 7.343 tors. eta vs tors. theta energy: -1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -302.180737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.180737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.180737 (E_RNA) where: Base-Base interactions energy: -205.321 where: short stacking energy: -85.866 Base-Backbone interact. energy: -0.098 local terms energy: -96.762156 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -24.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -256.211491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.211491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.211491 (E_RNA) where: Base-Base interactions energy: -173.907 where: short stacking energy: -71.264 Base-Backbone interact. energy: -0.283 local terms energy: -82.021467 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -19.388 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: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -245.245218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.245218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.245218 (E_RNA) where: Base-Base interactions energy: -160.358 where: short stacking energy: -75.376 Base-Backbone interact. energy: -0.004 local terms energy: -84.883502 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -211.230780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.230780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.230780 (E_RNA) where: Base-Base interactions energy: -138.768 where: short stacking energy: -67.852 Base-Backbone interact. energy: -0.352 local terms energy: -72.111283 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -225.424466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.424466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.424466 (E_RNA) where: Base-Base interactions energy: -149.503 where: short stacking energy: -63.953 Base-Backbone interact. energy: 0.113 local terms energy: -76.034141 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -13.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -197.018307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.018307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.018307 (E_RNA) where: Base-Base interactions energy: -119.992 where: short stacking energy: -53.537 Base-Backbone interact. energy: -0.828 local terms energy: -76.198352 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -10.944 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: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -195.012955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.012955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.012955 (E_RNA) where: Base-Base interactions energy: -119.057 where: short stacking energy: -55.139 Base-Backbone interact. energy: -0.114 local terms energy: -75.842433 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -13.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -100.638538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.638538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.638538 (E_RNA) where: Base-Base interactions energy: -47.044 where: short stacking energy: -25.881 Base-Backbone interact. energy: -0.293 local terms energy: -53.301230 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: 0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -104.676328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.676328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.676328 (E_RNA) where: Base-Base interactions energy: -42.770 where: short stacking energy: -24.580 Base-Backbone interact. energy: -1.717 local terms energy: -60.189119 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -2.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -87.405034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.405034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.405034 (E_RNA) where: Base-Base interactions energy: -36.374 where: short stacking energy: -33.620 Base-Backbone interact. energy: -0.046 local terms energy: -50.984691 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: 1.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -299.628892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.628892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.628892 (E_RNA) where: Base-Base interactions energy: -209.750 where: short stacking energy: -89.320 Base-Backbone interact. energy: -0.531 local terms energy: -89.348117 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -251.126564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.126564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.126564 (E_RNA) where: Base-Base interactions energy: -165.362 where: short stacking energy: -80.644 Base-Backbone interact. energy: -0.083 local terms energy: -85.681976 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -251.296795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.296795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.296795 (E_RNA) where: Base-Base interactions energy: -173.123 where: short stacking energy: -72.437 Base-Backbone interact. energy: -1.294 local terms energy: -76.879632 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -19.897 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: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -234.364172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.364172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.364172 (E_RNA) where: Base-Base interactions energy: -159.229 where: short stacking energy: -68.872 Base-Backbone interact. energy: -0.140 local terms energy: -74.994984 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -20.232 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: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -202.377577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.377577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.377577 (E_RNA) where: Base-Base interactions energy: -128.374 where: short stacking energy: -54.179 Base-Backbone interact. energy: -0.668 local terms energy: -73.336204 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -200.463862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.463862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.463862 (E_RNA) where: Base-Base interactions energy: -124.919 where: short stacking energy: -51.353 Base-Backbone interact. energy: -0.175 local terms energy: -75.370330 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -4.893 tors. eta vs tors. theta energy: -16.614 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: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -189.920663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.920663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.920663 (E_RNA) where: Base-Base interactions energy: -119.099 where: short stacking energy: -51.043 Base-Backbone interact. energy: -0.119 local terms energy: -70.702689 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -13.575 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: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -97.519905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.519905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.519905 (E_RNA) where: Base-Base interactions energy: -37.773 where: short stacking energy: -36.112 Base-Backbone interact. energy: -0.728 local terms energy: -59.018267 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -6.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -95.203499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.203499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.203499 (E_RNA) where: Base-Base interactions energy: -42.820 where: short stacking energy: -37.522 Base-Backbone interact. energy: 0.132 local terms energy: -52.515552 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -10.872 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -2.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -117.524755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.524755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.524755 (E_RNA) where: Base-Base interactions energy: -55.479 where: short stacking energy: -28.782 Base-Backbone interact. energy: -0.072 local terms energy: -61.974277 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -294.687491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.687491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.687491 (E_RNA) where: Base-Base interactions energy: -205.575 where: short stacking energy: -84.220 Base-Backbone interact. energy: -0.771 local terms energy: -88.341476 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -23.218 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: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -257.805760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.805760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.805760 (E_RNA) where: Base-Base interactions energy: -175.869 where: short stacking energy: -82.311 Base-Backbone interact. energy: -0.113 local terms energy: -81.823944 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -19.625 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: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -255.803075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.803075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.803075 (E_RNA) where: Base-Base interactions energy: -173.190 where: short stacking energy: -69.689 Base-Backbone interact. energy: -0.822 local terms energy: -81.791355 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -225.107247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.107247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.107247 (E_RNA) where: Base-Base interactions energy: -152.046 where: short stacking energy: -71.210 Base-Backbone interact. energy: -0.108 local terms energy: -72.953560 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -213.463187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.463187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.463187 (E_RNA) where: Base-Base interactions energy: -134.753 where: short stacking energy: -66.891 Base-Backbone interact. energy: -0.012 local terms energy: -78.698597 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -206.179570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.179570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.179570 (E_RNA) where: Base-Base interactions energy: -122.783 where: short stacking energy: -60.042 Base-Backbone interact. energy: -0.000 local terms energy: -83.395830 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -12.117 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: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -206.272903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.272903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.272903 (E_RNA) where: Base-Base interactions energy: -132.533 where: short stacking energy: -56.698 Base-Backbone interact. energy: -0.995 local terms energy: -72.744374 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -14.373 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: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -116.409638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.409638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.409638 (E_RNA) where: Base-Base interactions energy: -56.342 where: short stacking energy: -33.865 Base-Backbone interact. energy: 2.020 local terms energy: -62.087924 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -7.122 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: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -89.938356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.938356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.938356 (E_RNA) where: Base-Base interactions energy: -33.915 where: short stacking energy: -33.017 Base-Backbone interact. energy: -0.506 local terms energy: -55.517154 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -1.185 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: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -81.266184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.266184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.266184 (E_RNA) where: Base-Base interactions energy: -27.143 where: short stacking energy: -27.143 Base-Backbone interact. energy: -0.151 local terms energy: -53.972357 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -9.138 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: 1.981 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: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -291.127031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.127031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.127031 (E_RNA) where: Base-Base interactions energy: -203.168 where: short stacking energy: -88.556 Base-Backbone interact. energy: -0.002 local terms energy: -87.956589 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -11.467 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: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -252.970425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.970425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.970425 (E_RNA) where: Base-Base interactions energy: -162.378 where: short stacking energy: -70.576 Base-Backbone interact. energy: -0.180 local terms energy: -90.412761 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -21.660 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: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -254.727468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.727468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.727468 (E_RNA) where: Base-Base interactions energy: -166.490 where: short stacking energy: -70.289 Base-Backbone interact. energy: -0.066 local terms energy: -88.171633 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -220.754085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.754085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.754085 (E_RNA) where: Base-Base interactions energy: -146.847 where: short stacking energy: -67.517 Base-Backbone interact. energy: -0.872 local terms energy: -73.035184 where: bonds (distance) C4'-P energy: -10.210 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -18.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -217.072857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.072857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.072857 (E_RNA) where: Base-Base interactions energy: -143.798 where: short stacking energy: -62.255 Base-Backbone interact. energy: -0.793 local terms energy: -72.481035 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -15.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -187.320575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.320575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.320575 (E_RNA) where: Base-Base interactions energy: -117.375 where: short stacking energy: -59.233 Base-Backbone interact. energy: -0.408 local terms energy: -69.537302 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -11.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -191.501231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.501231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.501231 (E_RNA) where: Base-Base interactions energy: -125.826 where: short stacking energy: -51.141 Base-Backbone interact. energy: -0.227 local terms energy: -65.448064 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -8.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -125.835224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.835224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.835224 (E_RNA) where: Base-Base interactions energy: -68.316 where: short stacking energy: -42.950 Base-Backbone interact. energy: -0.958 local terms energy: -56.560518 where: bonds (distance) C4'-P energy: -9.009 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -9.888 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -98.855614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.855614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.855614 (E_RNA) where: Base-Base interactions energy: -42.902 where: short stacking energy: -27.770 Base-Backbone interact. energy: 0.058 local terms energy: -56.010892 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -9.709 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -85.503778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.503778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.503778 (E_RNA) where: Base-Base interactions energy: -33.384 where: short stacking energy: -24.756 Base-Backbone interact. energy: -0.232 local terms energy: -51.887633 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: 2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -305.003449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.003449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.003449 (E_RNA) where: Base-Base interactions energy: -203.000 where: short stacking energy: -91.856 Base-Backbone interact. energy: -0.923 local terms energy: -101.080753 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -266.803235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.803235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.803235 (E_RNA) where: Base-Base interactions energy: -181.404 where: short stacking energy: -77.017 Base-Backbone interact. energy: -0.440 local terms energy: -84.960037 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -232.535159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.535159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.535159 (E_RNA) where: Base-Base interactions energy: -144.460 where: short stacking energy: -72.189 Base-Backbone interact. energy: -0.064 local terms energy: -88.011511 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -244.005466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.005466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.005466 (E_RNA) where: Base-Base interactions energy: -156.293 where: short stacking energy: -70.166 Base-Backbone interact. energy: -0.006 local terms energy: -87.706166 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -223.285286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.285286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.285286 (E_RNA) where: Base-Base interactions energy: -145.866 where: short stacking energy: -60.258 Base-Backbone interact. energy: -0.033 local terms energy: -77.385591 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -17.794 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: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -202.095927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.095927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.095927 (E_RNA) where: Base-Base interactions energy: -122.744 where: short stacking energy: -51.838 Base-Backbone interact. energy: -0.166 local terms energy: -79.186228 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -13.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -198.600426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.600426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.600426 (E_RNA) where: Base-Base interactions energy: -121.842 where: short stacking energy: -62.666 Base-Backbone interact. energy: -0.111 local terms energy: -76.646845 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -17.122 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: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -93.907782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.907782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.907782 (E_RNA) where: Base-Base interactions energy: -37.403 where: short stacking energy: -37.263 Base-Backbone interact. energy: -0.316 local terms energy: -56.188715 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -7.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -102.285644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.285644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.285644 (E_RNA) where: Base-Base interactions energy: -55.959 where: short stacking energy: -35.667 Base-Backbone interact. energy: -0.112 local terms energy: -46.213843 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -11.373 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -85.474781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.474781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.474781 (E_RNA) where: Base-Base interactions energy: -34.373 where: short stacking energy: -23.830 Base-Backbone interact. energy: -0.391 local terms energy: -50.711352 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: 1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -302.611217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.611217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.611217 (E_RNA) where: Base-Base interactions energy: -203.075 where: short stacking energy: -95.537 Base-Backbone interact. energy: -0.004 local terms energy: -99.532474 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -262.533347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.533347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.533347 (E_RNA) where: Base-Base interactions energy: -172.988 where: short stacking energy: -79.526 Base-Backbone interact. energy: -0.113 local terms energy: -89.433290 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -241.792064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.792064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.792064 (E_RNA) where: Base-Base interactions energy: -158.928 where: short stacking energy: -82.965 Base-Backbone interact. energy: -0.001 local terms energy: -82.862754 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -24.218 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: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -265.049719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.049719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.049719 (E_RNA) where: Base-Base interactions energy: -176.748 where: short stacking energy: -77.306 Base-Backbone interact. energy: -0.419 local terms energy: -87.882176 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -232.602826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.602826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.602826 (E_RNA) where: Base-Base interactions energy: -153.994 where: short stacking energy: -78.146 Base-Backbone interact. energy: -0.431 local terms energy: -78.178601 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -232.429032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.429032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.429032 (E_RNA) where: Base-Base interactions energy: -149.081 where: short stacking energy: -71.723 Base-Backbone interact. energy: -0.012 local terms energy: -83.335634 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -21.285 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: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -183.579969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.579969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.579969 (E_RNA) where: Base-Base interactions energy: -116.744 where: short stacking energy: -46.166 Base-Backbone interact. energy: -0.375 local terms energy: -66.460021 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -10.523 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -99.106996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.106996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.106996 (E_RNA) where: Base-Base interactions energy: -45.524 where: short stacking energy: -34.350 Base-Backbone interact. energy: -0.293 local terms energy: -53.290600 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -4.682 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: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -97.792936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.792936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.792936 (E_RNA) where: Base-Base interactions energy: -33.808 where: short stacking energy: -34.508 Base-Backbone interact. energy: -0.073 local terms energy: -63.911948 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -94.505328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.505328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.505328 (E_RNA) where: Base-Base interactions energy: -34.185 where: short stacking energy: -31.416 Base-Backbone interact. energy: -0.441 local terms energy: -59.879296 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -302.897473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.897473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.897473 (E_RNA) where: Base-Base interactions energy: -207.119 where: short stacking energy: -93.812 Base-Backbone interact. energy: -0.002 local terms energy: -95.777009 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -262.512568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.512568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.512568 (E_RNA) where: Base-Base interactions energy: -179.299 where: short stacking energy: -74.354 Base-Backbone interact. energy: -0.137 local terms energy: -83.076961 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -286.955420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.955420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.955420 (E_RNA) where: Base-Base interactions energy: -193.345 where: short stacking energy: -87.076 Base-Backbone interact. energy: -0.040 local terms energy: -93.570115 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -228.053281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.053281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.053281 (E_RNA) where: Base-Base interactions energy: -135.643 where: short stacking energy: -65.878 Base-Backbone interact. energy: -1.022 local terms energy: -91.388732 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -215.956105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.956105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.956105 (E_RNA) where: Base-Base interactions energy: -134.590 where: short stacking energy: -59.652 Base-Backbone interact. energy: -0.003 local terms energy: -81.363080 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -204.318233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.318233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.318233 (E_RNA) where: Base-Base interactions energy: -133.841 where: short stacking energy: -71.453 Base-Backbone interact. energy: -0.152 local terms energy: -70.325292 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -193.679051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.679051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.679051 (E_RNA) where: Base-Base interactions energy: -127.256 where: short stacking energy: -55.363 Base-Backbone interact. energy: 0.415 local terms energy: -66.838133 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -11.189 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: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -92.439882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.439882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.439882 (E_RNA) where: Base-Base interactions energy: -32.945 where: short stacking energy: -21.182 Base-Backbone interact. energy: -0.180 local terms energy: -59.314570 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -0.843 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: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -118.952402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.952402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.952402 (E_RNA) where: Base-Base interactions energy: -49.811 where: short stacking energy: -45.491 Base-Backbone interact. energy: -0.035 local terms energy: -69.107061 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -5.440 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: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -88.745411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.745411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.745411 (E_RNA) where: Base-Base interactions energy: -38.069 where: short stacking energy: -35.978 Base-Backbone interact. energy: -0.289 local terms energy: -50.387886 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -4.964 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -303.096150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.096150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.096150 (E_RNA) where: Base-Base interactions energy: -205.855 where: short stacking energy: -95.396 Base-Backbone interact. energy: -0.009 local terms energy: -97.232082 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -296.083171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.083171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.083171 (E_RNA) where: Base-Base interactions energy: -204.249 where: short stacking energy: -87.582 Base-Backbone interact. energy: -0.006 local terms energy: -91.828465 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -258.876308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.876308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.876308 (E_RNA) where: Base-Base interactions energy: -174.503 where: short stacking energy: -75.303 Base-Backbone interact. energy: 0.213 local terms energy: -84.586220 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -20.370 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: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -218.768981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.768981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.768981 (E_RNA) where: Base-Base interactions energy: -138.312 where: short stacking energy: -66.760 Base-Backbone interact. energy: 0.576 local terms energy: -81.033025 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -221.558002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.558002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.558002 (E_RNA) where: Base-Base interactions energy: -147.082 where: short stacking energy: -74.409 Base-Backbone interact. energy: -0.188 local terms energy: -74.287849 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -10.757 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -20.214 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: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -211.325878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.325878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.325878 (E_RNA) where: Base-Base interactions energy: -132.700 where: short stacking energy: -68.030 Base-Backbone interact. energy: -0.002 local terms energy: -78.624195 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -17.156 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: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -191.046348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.046348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.046348 (E_RNA) where: Base-Base interactions energy: -116.344 where: short stacking energy: -44.633 Base-Backbone interact. energy: -0.606 local terms energy: -74.096577 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -5.588 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: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -102.945320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.945320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.945320 (E_RNA) where: Base-Base interactions energy: -38.199 where: short stacking energy: -37.008 Base-Backbone interact. energy: -0.110 local terms energy: -64.636913 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -4.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -93.097318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.097318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.097318 (E_RNA) where: Base-Base interactions energy: -33.991 where: short stacking energy: -33.991 Base-Backbone interact. energy: -0.146 local terms energy: -58.960091 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -11.976 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: 0.067 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: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -106.791806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.791806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.791806 (E_RNA) where: Base-Base interactions energy: -61.542 where: short stacking energy: -29.594 Base-Backbone interact. energy: 0.012 local terms energy: -45.262172 where: bonds (distance) C4'-P energy: -10.181 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -3.263 tors. eta vs tors. theta energy: -0.825 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: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -302.712618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.712618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.712618 (E_RNA) where: Base-Base interactions energy: -206.446 where: short stacking energy: -94.254 Base-Backbone interact. energy: -0.331 local terms energy: -95.935895 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -294.128597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.128597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.128597 (E_RNA) where: Base-Base interactions energy: -201.452 where: short stacking energy: -82.392 Base-Backbone interact. energy: -0.001 local terms energy: -92.675632 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -261.584196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.584196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.584196 (E_RNA) where: Base-Base interactions energy: -177.731 where: short stacking energy: -76.662 Base-Backbone interact. energy: -0.188 local terms energy: -83.665344 where: bonds (distance) C4'-P energy: -9.664 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -217.752729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.752729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.752729 (E_RNA) where: Base-Base interactions energy: -138.495 where: short stacking energy: -72.562 Base-Backbone interact. energy: -0.021 local terms energy: -79.236581 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -18.891 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: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -234.420277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.420277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.420277 (E_RNA) where: Base-Base interactions energy: -149.289 where: short stacking energy: -76.480 Base-Backbone interact. energy: -0.003 local terms energy: -85.128721 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -25.162 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: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -208.872396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.872396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.872396 (E_RNA) where: Base-Base interactions energy: -134.918 where: short stacking energy: -69.778 Base-Backbone interact. energy: 0.418 local terms energy: -74.371840 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -16.718 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: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -188.755334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.755334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.755334 (E_RNA) where: Base-Base interactions energy: -117.821 where: short stacking energy: -44.721 Base-Backbone interact. energy: -0.197 local terms energy: -70.737866 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -12.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -101.519612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.519612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.519612 (E_RNA) where: Base-Base interactions energy: -48.902 where: short stacking energy: -26.730 Base-Backbone interact. energy: -0.291 local terms energy: -52.326966 where: bonds (distance) C4'-P energy: -9.560 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -10.113 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -93.606484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.606484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.606484 (E_RNA) where: Base-Base interactions energy: -36.101 where: short stacking energy: -23.594 Base-Backbone interact. energy: -0.735 local terms energy: -56.770596 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -83.926131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.926131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.926131 (E_RNA) where: Base-Base interactions energy: -31.250 where: short stacking energy: -26.526 Base-Backbone interact. energy: -0.427 local terms energy: -52.249531 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -7.092 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -299.258555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.258555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.258555 (E_RNA) where: Base-Base interactions energy: -203.044 where: short stacking energy: -94.734 Base-Backbone interact. energy: -0.004 local terms energy: -96.211396 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -27.391 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: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -299.631767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.631767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.631767 (E_RNA) where: Base-Base interactions energy: -209.681 where: short stacking energy: -86.204 Base-Backbone interact. energy: -0.127 local terms energy: -89.823620 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -244.115153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.115153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.115153 (E_RNA) where: Base-Base interactions energy: -165.194 where: short stacking energy: -64.149 Base-Backbone interact. energy: -1.551 local terms energy: -77.370409 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -10.701 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -22.220 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: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -234.098378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.098378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.098378 (E_RNA) where: Base-Base interactions energy: -160.337 where: short stacking energy: -58.658 Base-Backbone interact. energy: -0.350 local terms energy: -73.411307 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -13.943 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: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -220.123418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.123418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.123418 (E_RNA) where: Base-Base interactions energy: -151.324 where: short stacking energy: -71.410 Base-Backbone interact. energy: -1.271 local terms energy: -67.527707 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -14.237 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: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -199.906688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.906688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.906688 (E_RNA) where: Base-Base interactions energy: -134.473 where: short stacking energy: -57.909 Base-Backbone interact. energy: -0.053 local terms energy: -65.381034 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -8.412 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: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -190.750657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.750657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.750657 (E_RNA) where: Base-Base interactions energy: -119.566 where: short stacking energy: -53.174 Base-Backbone interact. energy: 0.677 local terms energy: -71.861407 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -96.750817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.750817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.750817 (E_RNA) where: Base-Base interactions energy: -40.878 where: short stacking energy: -34.684 Base-Backbone interact. energy: -0.249 local terms energy: -55.624587 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -9.754 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -3.993 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: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -95.209941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.209941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.209941 (E_RNA) where: Base-Base interactions energy: -40.160 where: short stacking energy: -21.883 Base-Backbone interact. energy: -0.982 local terms energy: -54.067510 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: 1.408 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: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -94.705464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.705464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.705464 (E_RNA) where: Base-Base interactions energy: -39.869 where: short stacking energy: -37.069 Base-Backbone interact. energy: -0.341 local terms energy: -54.495591 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -11.702 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -300.259612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.259612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.259612 (E_RNA) where: Base-Base interactions energy: -211.491 where: short stacking energy: -86.359 Base-Backbone interact. energy: -0.239 local terms energy: -88.529901 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -294.343789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.343789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.343789 (E_RNA) where: Base-Base interactions energy: -199.186 where: short stacking energy: -86.506 Base-Backbone interact. energy: 1.081 local terms energy: -96.239195 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -232.089477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.089477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.089477 (E_RNA) where: Base-Base interactions energy: -157.273 where: short stacking energy: -66.847 Base-Backbone interact. energy: 0.709 local terms energy: -75.525675 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -12.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -243.832339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.832339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.832339 (E_RNA) where: Base-Base interactions energy: -160.353 where: short stacking energy: -65.690 Base-Backbone interact. energy: -0.631 local terms energy: -82.848111 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -218.565634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.565634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.565634 (E_RNA) where: Base-Base interactions energy: -141.202 where: short stacking energy: -60.407 Base-Backbone interact. energy: 1.813 local terms energy: -79.177116 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -215.316115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.316115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.316115 (E_RNA) where: Base-Base interactions energy: -136.796 where: short stacking energy: -69.466 Base-Backbone interact. energy: -0.942 local terms energy: -77.578389 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -23.245 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: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -105.642714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.642714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.642714 (E_RNA) where: Base-Base interactions energy: -44.745 where: short stacking energy: -43.711 Base-Backbone interact. energy: -0.180 local terms energy: -60.717940 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -180.356865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.356865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.356865 (E_RNA) where: Base-Base interactions energy: -107.613 where: short stacking energy: -54.277 Base-Backbone interact. energy: -0.015 local terms energy: -72.728879 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -16.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -90.427119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.427119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.427119 (E_RNA) where: Base-Base interactions energy: -31.417 where: short stacking energy: -27.427 Base-Backbone interact. energy: -0.235 local terms energy: -58.774684 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -92.970868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.970868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.970868 (E_RNA) where: Base-Base interactions energy: -46.528 where: short stacking energy: -22.980 Base-Backbone interact. energy: -0.497 local terms energy: -45.946698 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -8.063 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: 3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -300.771982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.771982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.771982 (E_RNA) where: Base-Base interactions energy: -205.868 where: short stacking energy: -87.452 Base-Backbone interact. energy: -0.463 local terms energy: -94.441316 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -25.273 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: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -287.464019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.464019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.464019 (E_RNA) where: Base-Base interactions energy: -195.633 where: short stacking energy: -88.989 Base-Backbone interact. energy: -0.099 local terms energy: -91.732409 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -228.994933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.994933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.994933 (E_RNA) where: Base-Base interactions energy: -147.451 where: short stacking energy: -69.588 Base-Backbone interact. energy: -1.171 local terms energy: -80.372848 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -247.623317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.623317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.623317 (E_RNA) where: Base-Base interactions energy: -160.790 where: short stacking energy: -71.084 Base-Backbone interact. energy: -2.061 local terms energy: -84.771817 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -21.487 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: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -212.089827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.089827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.089827 (E_RNA) where: Base-Base interactions energy: -136.677 where: short stacking energy: -56.188 Base-Backbone interact. energy: -0.400 local terms energy: -75.012646 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -11.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -213.927485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.927485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.927485 (E_RNA) where: Base-Base interactions energy: -141.465 where: short stacking energy: -66.507 Base-Backbone interact. energy: -0.025 local terms energy: -72.437949 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -14.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -117.812154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.812154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.812154 (E_RNA) where: Base-Base interactions energy: -48.048 where: short stacking energy: -30.688 Base-Backbone interact. energy: -0.110 local terms energy: -69.653921 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -5.207 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: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -99.799366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.799366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.799366 (E_RNA) where: Base-Base interactions energy: -36.369 where: short stacking energy: -36.969 Base-Backbone interact. energy: -0.135 local terms energy: -63.295319 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -146.602872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.602872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.602872 (E_RNA) where: Base-Base interactions energy: -81.661 where: short stacking energy: -37.624 Base-Backbone interact. energy: -0.107 local terms energy: -64.834940 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -6.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -87.489106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.489106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.489106 (E_RNA) where: Base-Base interactions energy: -29.025 where: short stacking energy: -14.999 Base-Backbone interact. energy: -0.975 local terms energy: -57.489895 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -2.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -299.654954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.654954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.654954 (E_RNA) where: Base-Base interactions energy: -207.638 where: short stacking energy: -82.338 Base-Backbone interact. energy: -0.002 local terms energy: -92.014111 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -25.212 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: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -298.410605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.410605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.410605 (E_RNA) where: Base-Base interactions energy: -211.958 where: short stacking energy: -86.558 Base-Backbone interact. energy: -0.124 local terms energy: -86.327825 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -240.803952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.803952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.803952 (E_RNA) where: Base-Base interactions energy: -155.573 where: short stacking energy: -66.783 Base-Backbone interact. energy: -2.003 local terms energy: -83.227967 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -213.051279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.051279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.051279 (E_RNA) where: Base-Base interactions energy: -133.843 where: short stacking energy: -63.636 Base-Backbone interact. energy: -0.153 local terms energy: -79.055871 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -218.627124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.627124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.627124 (E_RNA) where: Base-Base interactions energy: -135.726 where: short stacking energy: -71.205 Base-Backbone interact. energy: -1.433 local terms energy: -81.467816 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -14.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -221.570760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.570760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.570760 (E_RNA) where: Base-Base interactions energy: -145.395 where: short stacking energy: -68.149 Base-Backbone interact. energy: -0.660 local terms energy: -75.515471 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -13.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -114.220648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.220648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.220648 (E_RNA) where: Base-Base interactions energy: -52.948 where: short stacking energy: -44.581 Base-Backbone interact. energy: -0.082 local terms energy: -61.190656 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -10.707 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -11.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -100.595624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.595624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.595624 (E_RNA) where: Base-Base interactions energy: -45.939 where: short stacking energy: -34.921 Base-Backbone interact. energy: -0.260 local terms energy: -54.395667 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -6.854 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -4.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -93.790073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.790073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.790073 (E_RNA) where: Base-Base interactions energy: -36.389 where: short stacking energy: -36.289 Base-Backbone interact. energy: -0.504 local terms energy: -56.896848 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: 2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -97.579498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.579498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.579498 (E_RNA) where: Base-Base interactions energy: -55.648 where: short stacking energy: -30.172 Base-Backbone interact. energy: -0.119 local terms energy: -41.812712 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -9.784 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: 1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -301.497310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.497310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.497310 (E_RNA) where: Base-Base interactions energy: -208.400 where: short stacking energy: -91.052 Base-Backbone interact. energy: -0.575 local terms energy: -92.522556 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -292.869280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.869280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.869280 (E_RNA) where: Base-Base interactions energy: -196.250 where: short stacking energy: -85.453 Base-Backbone interact. energy: -0.011 local terms energy: -96.607381 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -24.539 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: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -258.081440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.081440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.081440 (E_RNA) where: Base-Base interactions energy: -175.986 where: short stacking energy: -67.586 Base-Backbone interact. energy: -0.012 local terms energy: -82.084025 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -222.660149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.660149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.660149 (E_RNA) where: Base-Base interactions energy: -141.589 where: short stacking energy: -62.718 Base-Backbone interact. energy: -0.157 local terms energy: -80.914213 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -18.387 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: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -207.731174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.731174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.731174 (E_RNA) where: Base-Base interactions energy: -136.347 where: short stacking energy: -59.805 Base-Backbone interact. energy: -0.027 local terms energy: -71.357548 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -228.822356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.822356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.822356 (E_RNA) where: Base-Base interactions energy: -150.209 where: short stacking energy: -65.907 Base-Backbone interact. energy: -0.176 local terms energy: -78.437475 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -19.302 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: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -110.148381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.148381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.148381 (E_RNA) where: Base-Base interactions energy: -38.350 where: short stacking energy: -37.186 Base-Backbone interact. energy: -0.196 local terms energy: -71.602008 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -108.901115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.901115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.901115 (E_RNA) where: Base-Base interactions energy: -45.972 where: short stacking energy: -33.347 Base-Backbone interact. energy: -0.248 local terms energy: -62.681404 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -2.781 tors. eta vs tors. theta energy: -7.692 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: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -99.725813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.725813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.725813 (E_RNA) where: Base-Base interactions energy: -47.504 where: short stacking energy: -43.496 Base-Backbone interact. energy: -0.166 local terms energy: -52.055265 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -11.471 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -8.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -87.926187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.926187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.926187 (E_RNA) where: Base-Base interactions energy: -35.547 where: short stacking energy: -35.518 Base-Backbone interact. energy: -0.189 local terms energy: -52.190198 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -1.379 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: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -298.374521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.374521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.374521 (E_RNA) where: Base-Base interactions energy: -203.612 where: short stacking energy: -93.500 Base-Backbone interact. energy: -0.165 local terms energy: -94.597816 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -303.934137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.934137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.934137 (E_RNA) where: Base-Base interactions energy: -215.205 where: short stacking energy: -92.081 Base-Backbone interact. energy: 0.780 local terms energy: -89.508602 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -27.458 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: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -234.867890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.867890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.867890 (E_RNA) where: Base-Base interactions energy: -158.847 where: short stacking energy: -67.044 Base-Backbone interact. energy: -0.278 local terms energy: -75.742617 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -8.213 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: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -260.999416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.999416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.999416 (E_RNA) where: Base-Base interactions energy: -179.119 where: short stacking energy: -66.773 Base-Backbone interact. energy: -0.866 local terms energy: -81.013954 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -19.190 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -212.443446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.443446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.443446 (E_RNA) where: Base-Base interactions energy: -141.313 where: short stacking energy: -67.354 Base-Backbone interact. energy: -0.113 local terms energy: -71.017709 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -12.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -208.671321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.671321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.671321 (E_RNA) where: Base-Base interactions energy: -135.827 where: short stacking energy: -68.656 Base-Backbone interact. energy: 1.787 local terms energy: -74.631633 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -103.611013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.611013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.611013 (E_RNA) where: Base-Base interactions energy: -41.398 where: short stacking energy: -41.398 Base-Backbone interact. energy: -0.174 local terms energy: -62.038664 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -5.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -107.222378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.222378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.222378 (E_RNA) where: Base-Base interactions energy: -43.820 where: short stacking energy: -30.135 Base-Backbone interact. energy: 0.498 local terms energy: -63.900585 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -5.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -97.307605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.307605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.307605 (E_RNA) where: Base-Base interactions energy: -39.970 where: short stacking energy: -36.821 Base-Backbone interact. energy: -0.094 local terms energy: -57.243296 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -85.320187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.320187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.320187 (E_RNA) where: Base-Base interactions energy: -25.719 where: short stacking energy: -20.097 Base-Backbone interact. energy: -0.350 local terms energy: -59.250873 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -293.695664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.695664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.695664 (E_RNA) where: Base-Base interactions energy: -200.413 where: short stacking energy: -96.486 Base-Backbone interact. energy: -0.013 local terms energy: -93.270087 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -24.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -289.689278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.689278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.689278 (E_RNA) where: Base-Base interactions energy: -196.903 where: short stacking energy: -80.547 Base-Backbone interact. energy: -0.249 local terms energy: -92.536626 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -234.035161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.035161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.035161 (E_RNA) where: Base-Base interactions energy: -158.269 where: short stacking energy: -65.047 Base-Backbone interact. energy: -0.608 local terms energy: -75.157747 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -14.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -220.282011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.282011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.282011 (E_RNA) where: Base-Base interactions energy: -145.862 where: short stacking energy: -63.018 Base-Backbone interact. energy: -1.988 local terms energy: -72.431306 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -14.720 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: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -235.312351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.312351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.312351 (E_RNA) where: Base-Base interactions energy: -149.175 where: short stacking energy: -75.545 Base-Backbone interact. energy: -0.376 local terms energy: -85.761358 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -18.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -202.949299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.949299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.949299 (E_RNA) where: Base-Base interactions energy: -129.183 where: short stacking energy: -51.725 Base-Backbone interact. energy: -0.636 local terms energy: -73.130170 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -7.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -108.323442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.323442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.323442 (E_RNA) where: Base-Base interactions energy: -49.822 where: short stacking energy: -38.972 Base-Backbone interact. energy: 0.756 local terms energy: -59.257100 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -2.795 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: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -112.486674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.486674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.486674 (E_RNA) where: Base-Base interactions energy: -54.188 where: short stacking energy: -49.542 Base-Backbone interact. energy: -0.163 local terms energy: -58.135404 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -4.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -99.722058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.722058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.722058 (E_RNA) where: Base-Base interactions energy: -42.503 where: short stacking energy: -39.585 Base-Backbone interact. energy: 0.061 local terms energy: -57.279606 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -90.657608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.657608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.657608 (E_RNA) where: Base-Base interactions energy: -29.179 where: short stacking energy: -27.273 Base-Backbone interact. energy: -0.130 local terms energy: -61.348378 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -1.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -303.715026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.715026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.715026 (E_RNA) where: Base-Base interactions energy: -209.072 where: short stacking energy: -87.840 Base-Backbone interact. energy: -0.193 local terms energy: -94.449814 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -289.827579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.827579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.827579 (E_RNA) where: Base-Base interactions energy: -196.779 where: short stacking energy: -86.892 Base-Backbone interact. energy: -0.939 local terms energy: -92.109803 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -230.566132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.566132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.566132 (E_RNA) where: Base-Base interactions energy: -151.843 where: short stacking energy: -67.925 Base-Backbone interact. energy: -1.353 local terms energy: -77.370450 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -11.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -230.910625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.910625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.910625 (E_RNA) where: Base-Base interactions energy: -157.312 where: short stacking energy: -73.408 Base-Backbone interact. energy: -0.204 local terms energy: -73.394549 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -13.089 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: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -244.029166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.029166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.029166 (E_RNA) where: Base-Base interactions energy: -166.949 where: short stacking energy: -70.837 Base-Backbone interact. energy: 2.494 local terms energy: -79.574142 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -223.406876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.406876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.406876 (E_RNA) where: Base-Base interactions energy: -157.818 where: short stacking energy: -62.956 Base-Backbone interact. energy: -0.570 local terms energy: -65.018320 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -10.745 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: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -102.354839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.354839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.354839 (E_RNA) where: Base-Base interactions energy: -45.456 where: short stacking energy: -45.456 Base-Backbone interact. energy: -0.128 local terms energy: -56.770817 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -117.412959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.412959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.412959 (E_RNA) where: Base-Base interactions energy: -47.337 where: short stacking energy: -44.144 Base-Backbone interact. energy: -0.174 local terms energy: -69.902639 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -7.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -102.319902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.319902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.319902 (E_RNA) where: Base-Base interactions energy: -41.392 where: short stacking energy: -41.392 Base-Backbone interact. energy: -0.124 local terms energy: -60.803702 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -93.199917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.199917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.199917 (E_RNA) where: Base-Base interactions energy: -33.968 where: short stacking energy: -33.968 Base-Backbone interact. energy: -0.022 local terms energy: -59.209777 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -10.909 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -4.568 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: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -300.845224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.845224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.845224 (E_RNA) where: Base-Base interactions energy: -214.008 where: short stacking energy: -87.358 Base-Backbone interact. energy: -0.394 local terms energy: -86.443596 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -302.446827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.446827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.446827 (E_RNA) where: Base-Base interactions energy: -201.648 where: short stacking energy: -93.573 Base-Backbone interact. energy: -0.125 local terms energy: -100.674209 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -227.391759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.391759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.391759 (E_RNA) where: Base-Base interactions energy: -149.409 where: short stacking energy: -66.014 Base-Backbone interact. energy: -0.118 local terms energy: -77.864097 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -13.797 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: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -246.963361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.963361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.963361 (E_RNA) where: Base-Base interactions energy: -165.942 where: short stacking energy: -77.040 Base-Backbone interact. energy: 1.178 local terms energy: -82.199769 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -22.199 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: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -235.870417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.870417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.870417 (E_RNA) where: Base-Base interactions energy: -153.935 where: short stacking energy: -75.046 Base-Backbone interact. energy: -0.103 local terms energy: -81.832026 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -218.600406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.600406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.600406 (E_RNA) where: Base-Base interactions energy: -142.125 where: short stacking energy: -59.287 Base-Backbone interact. energy: -1.030 local terms energy: -75.445853 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -12.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -103.035100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.035100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.035100 (E_RNA) where: Base-Base interactions energy: -48.496 where: short stacking energy: -21.660 Base-Backbone interact. energy: -0.264 local terms energy: -54.274932 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: 1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -104.512370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.512370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.512370 (E_RNA) where: Base-Base interactions energy: -45.308 where: short stacking energy: -36.077 Base-Backbone interact. energy: -0.772 local terms energy: -58.432754 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -105.477929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.477929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.477929 (E_RNA) where: Base-Base interactions energy: -42.624 where: short stacking energy: -39.278 Base-Backbone interact. energy: -0.313 local terms energy: -62.540811 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -11.023 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: 139 Temperature: 1.350000 Total energy: -78.761400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.761400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.761400 (E_RNA) where: Base-Base interactions energy: -25.396 where: short stacking energy: -25.596 Base-Backbone interact. energy: -0.136 local terms energy: -53.229140 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -2.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -298.354849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.354849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.354849 (E_RNA) where: Base-Base interactions energy: -200.058 where: short stacking energy: -94.013 Base-Backbone interact. energy: -0.395 local terms energy: -97.902150 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -302.341562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.341562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.341562 (E_RNA) where: Base-Base interactions energy: -213.060 where: short stacking energy: -88.412 Base-Backbone interact. energy: -0.165 local terms energy: -89.116061 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -22.731 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: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -253.369809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.369809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.369809 (E_RNA) where: Base-Base interactions energy: -167.310 where: short stacking energy: -80.391 Base-Backbone interact. energy: -0.446 local terms energy: -85.614102 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -215.176203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.176203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.176203 (E_RNA) where: Base-Base interactions energy: -147.528 where: short stacking energy: -60.649 Base-Backbone interact. energy: -0.697 local terms energy: -66.950826 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -12.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -214.985380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.985380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.985380 (E_RNA) where: Base-Base interactions energy: -140.892 where: short stacking energy: -61.040 Base-Backbone interact. energy: -0.608 local terms energy: -73.484897 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -198.643705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.643705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.643705 (E_RNA) where: Base-Base interactions energy: -135.284 where: short stacking energy: -64.953 Base-Backbone interact. energy: -0.853 local terms energy: -62.506708 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -3.051 tors. eta vs tors. theta energy: -12.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -106.097250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.097250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.097250 (E_RNA) where: Base-Base interactions energy: -50.390 where: short stacking energy: -45.384 Base-Backbone interact. energy: -0.044 local terms energy: -55.663502 where: bonds (distance) C4'-P energy: -8.290 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -10.630 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -106.394614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.394614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.394614 (E_RNA) where: Base-Base interactions energy: -42.798 where: short stacking energy: -37.097 Base-Backbone interact. energy: -0.272 local terms energy: -63.324119 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -9.036 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -5.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -93.060177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.060177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.060177 (E_RNA) where: Base-Base interactions energy: -36.975 where: short stacking energy: -36.876 Base-Backbone interact. energy: -0.311 local terms energy: -55.773990 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -91.165805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.165805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.165805 (E_RNA) where: Base-Base interactions energy: -35.575 where: short stacking energy: -24.889 Base-Backbone interact. energy: -0.057 local terms energy: -55.533599 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -299.675011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.675011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.675011 (E_RNA) where: Base-Base interactions energy: -205.443 where: short stacking energy: -98.284 Base-Backbone interact. energy: -0.000 local terms energy: -94.231742 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -26.763 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: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -292.338011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.338011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.338011 (E_RNA) where: Base-Base interactions energy: -197.467 where: short stacking energy: -84.672 Base-Backbone interact. energy: -0.002 local terms energy: -94.869305 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -247.542476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.542476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.542476 (E_RNA) where: Base-Base interactions energy: -163.509 where: short stacking energy: -67.547 Base-Backbone interact. energy: -0.598 local terms energy: -83.435475 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -227.476777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.476777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.476777 (E_RNA) where: Base-Base interactions energy: -144.878 where: short stacking energy: -62.676 Base-Backbone interact. energy: -0.058 local terms energy: -82.541150 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -220.909185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.909185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.909185 (E_RNA) where: Base-Base interactions energy: -141.475 where: short stacking energy: -65.818 Base-Backbone interact. energy: -0.539 local terms energy: -78.895324 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -14.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -205.608571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.608571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.608571 (E_RNA) where: Base-Base interactions energy: -132.984 where: short stacking energy: -64.057 Base-Backbone interact. energy: -0.732 local terms energy: -71.893075 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -11.329 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -97.874611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.874611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.874611 (E_RNA) where: Base-Base interactions energy: -40.742 where: short stacking energy: -33.878 Base-Backbone interact. energy: -0.150 local terms energy: -56.982378 where: bonds (distance) C4'-P energy: -10.539 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -3.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -103.333086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.333086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.333086 (E_RNA) where: Base-Base interactions energy: -44.456 where: short stacking energy: -44.456 Base-Backbone interact. energy: -0.587 local terms energy: -58.290272 where: bonds (distance) C4'-P energy: -7.834 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -115.445940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.445940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.445940 (E_RNA) where: Base-Base interactions energy: -51.797 where: short stacking energy: -51.047 Base-Backbone interact. energy: -0.076 local terms energy: -63.572596 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -9.825 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: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -82.742539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.742539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.742539 (E_RNA) where: Base-Base interactions energy: -29.475 where: short stacking energy: -28.204 Base-Backbone interact. energy: -0.219 local terms energy: -53.048917 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -12.199 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: 3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -295.968166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.968166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.968166 (E_RNA) where: Base-Base interactions energy: -203.353 where: short stacking energy: -90.035 Base-Backbone interact. energy: -0.008 local terms energy: -92.606951 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -296.713984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.713984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.713984 (E_RNA) where: Base-Base interactions energy: -208.209 where: short stacking energy: -87.575 Base-Backbone interact. energy: -0.003 local terms energy: -88.502238 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -238.172518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.172518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.172518 (E_RNA) where: Base-Base interactions energy: -160.578 where: short stacking energy: -64.574 Base-Backbone interact. energy: -0.163 local terms energy: -77.431574 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -18.105 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: 142 Temperature: 1.050000 Total energy: -212.186873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.186873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.186873 (E_RNA) where: Base-Base interactions energy: -141.948 where: short stacking energy: -53.508 Base-Backbone interact. energy: -0.996 local terms energy: -69.242796 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -10.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -207.261844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.261844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.261844 (E_RNA) where: Base-Base interactions energy: -136.486 where: short stacking energy: -64.530 Base-Backbone interact. energy: -0.673 local terms energy: -70.102376 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -10.999 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -209.242060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.242060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.242060 (E_RNA) where: Base-Base interactions energy: -137.449 where: short stacking energy: -52.296 Base-Backbone interact. energy: -0.812 local terms energy: -70.980803 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -110.323782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.323782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.323782 (E_RNA) where: Base-Base interactions energy: -50.565 where: short stacking energy: -39.031 Base-Backbone interact. energy: -0.202 local terms energy: -59.557204 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -11.012 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -5.343 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: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -94.074569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.074569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.074569 (E_RNA) where: Base-Base interactions energy: -39.119 where: short stacking energy: -38.791 Base-Backbone interact. energy: -0.376 local terms energy: -54.579391 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -95.478071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.478071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.478071 (E_RNA) where: Base-Base interactions energy: -47.400 where: short stacking energy: -33.859 Base-Backbone interact. energy: -0.430 local terms energy: -47.647948 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -11.332 flat angles P-C4'-P energy: -5.738 tors. eta vs tors. theta energy: 3.116 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: 142 Temperature: 1.350000 Total energy: -91.925464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.925464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.925464 (E_RNA) where: Base-Base interactions energy: -36.828 where: short stacking energy: -36.828 Base-Backbone interact. energy: -1.351 local terms energy: -53.746429 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -3.956 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: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -291.047166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.047166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.047166 (E_RNA) where: Base-Base interactions energy: -195.546 where: short stacking energy: -91.446 Base-Backbone interact. energy: -0.026 local terms energy: -95.474489 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -297.132073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.132073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.132073 (E_RNA) where: Base-Base interactions energy: -201.816 where: short stacking energy: -89.089 Base-Backbone interact. energy: -0.166 local terms energy: -95.149650 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -241.973068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.973068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.973068 (E_RNA) where: Base-Base interactions energy: -167.478 where: short stacking energy: -72.381 Base-Backbone interact. energy: -0.767 local terms energy: -73.728190 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -4.285 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -219.412002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.412002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.412002 (E_RNA) where: Base-Base interactions energy: -147.386 where: short stacking energy: -62.022 Base-Backbone interact. energy: 0.152 local terms energy: -72.177584 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -13.347 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: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -214.945211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.945211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.945211 (E_RNA) where: Base-Base interactions energy: -137.354 where: short stacking energy: -56.025 Base-Backbone interact. energy: -0.906 local terms energy: -76.684756 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -14.726 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: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -228.266480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.266480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.266480 (E_RNA) where: Base-Base interactions energy: -150.884 where: short stacking energy: -63.276 Base-Backbone interact. energy: -1.495 local terms energy: -75.887824 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -17.753 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: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -106.258197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.258197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.258197 (E_RNA) where: Base-Base interactions energy: -44.139 where: short stacking energy: -44.139 Base-Backbone interact. energy: -0.024 local terms energy: -62.094662 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -96.611734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.611734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.611734 (E_RNA) where: Base-Base interactions energy: -38.564 where: short stacking energy: -38.564 Base-Backbone interact. energy: -0.307 local terms energy: -57.740570 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -11.048 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -7.032 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: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -99.015792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.015792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.015792 (E_RNA) where: Base-Base interactions energy: -44.908 where: short stacking energy: -31.704 Base-Backbone interact. energy: -0.150 local terms energy: -53.957750 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -3.585 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: 143 Temperature: 1.350000 Total energy: -78.287018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.287018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.287018 (E_RNA) where: Base-Base interactions energy: -21.882 where: short stacking energy: -17.719 Base-Backbone interact. energy: -0.731 local terms energy: -55.674214 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -11.502 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: 3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -304.581023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.581023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.581023 (E_RNA) where: Base-Base interactions energy: -215.109 where: short stacking energy: -86.703 Base-Backbone interact. energy: -0.508 local terms energy: -88.963455 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -289.735435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.735435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.735435 (E_RNA) where: Base-Base interactions energy: -197.201 where: short stacking energy: -92.468 Base-Backbone interact. energy: -0.281 local terms energy: -92.253179 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -239.624907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.624907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.624907 (E_RNA) where: Base-Base interactions energy: -156.979 where: short stacking energy: -65.587 Base-Backbone interact. energy: -0.842 local terms energy: -81.803581 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -232.128527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.128527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.128527 (E_RNA) where: Base-Base interactions energy: -149.421 where: short stacking energy: -69.198 Base-Backbone interact. energy: -0.036 local terms energy: -82.670577 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -223.016556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.016556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.016556 (E_RNA) where: Base-Base interactions energy: -148.208 where: short stacking energy: -65.085 Base-Backbone interact. energy: -0.455 local terms energy: -74.352983 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -16.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -210.925895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.925895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.925895 (E_RNA) where: Base-Base interactions energy: -136.702 where: short stacking energy: -59.676 Base-Backbone interact. energy: -1.264 local terms energy: -72.959858 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -11.580 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -15.067 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: 144 Temperature: 1.200000 Total energy: -108.861692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.861692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.861692 (E_RNA) where: Base-Base interactions energy: -41.633 where: short stacking energy: -41.633 Base-Backbone interact. energy: -0.498 local terms energy: -66.731023 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -11.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -95.699822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.699822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.699822 (E_RNA) where: Base-Base interactions energy: -33.283 where: short stacking energy: -33.283 Base-Backbone interact. energy: 1.322 local terms energy: -63.738508 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -4.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -110.177770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.177770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.177770 (E_RNA) where: Base-Base interactions energy: -54.491 where: short stacking energy: -27.684 Base-Backbone interact. energy: 0.515 local terms energy: -56.202346 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -89.889419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.889419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.889419 (E_RNA) where: Base-Base interactions energy: -43.599 where: short stacking energy: -26.747 Base-Backbone interact. energy: 2.177 local terms energy: -48.467649 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -11.064 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -304.323940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.323940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.323940 (E_RNA) where: Base-Base interactions energy: -212.916 where: short stacking energy: -86.665 Base-Backbone interact. energy: -0.513 local terms energy: -90.895031 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -297.903913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.903913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.903913 (E_RNA) where: Base-Base interactions energy: -207.607 where: short stacking energy: -97.060 Base-Backbone interact. energy: -0.001 local terms energy: -90.296375 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -236.933206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.933206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.933206 (E_RNA) where: Base-Base interactions energy: -164.309 where: short stacking energy: -59.365 Base-Backbone interact. energy: -1.014 local terms energy: -71.609786 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -4.933 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -223.109765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.109765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.109765 (E_RNA) where: Base-Base interactions energy: -145.946 where: short stacking energy: -66.249 Base-Backbone interact. energy: -0.070 local terms energy: -77.093783 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -10.043 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: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -213.060943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.060943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.060943 (E_RNA) where: Base-Base interactions energy: -134.072 where: short stacking energy: -61.291 Base-Backbone interact. energy: -0.008 local terms energy: -78.981101 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -15.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -213.609117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.609117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.609117 (E_RNA) where: Base-Base interactions energy: -142.883 where: short stacking energy: -62.134 Base-Backbone interact. energy: 2.444 local terms energy: -73.170558 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -10.306 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: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -104.402174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.402174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.402174 (E_RNA) where: Base-Base interactions energy: -39.798 where: short stacking energy: -39.798 Base-Backbone interact. energy: -0.106 local terms energy: -64.498460 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -9.866 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: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -125.353949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.353949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.353949 (E_RNA) where: Base-Base interactions energy: -65.718 where: short stacking energy: -38.500 Base-Backbone interact. energy: -0.079 local terms energy: -59.556678 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -86.622989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.622989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.622989 (E_RNA) where: Base-Base interactions energy: -28.624 where: short stacking energy: -22.986 Base-Backbone interact. energy: -0.157 local terms energy: -57.842362 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -2.483 tors. eta vs tors. theta energy: -4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -84.181802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.181802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.181802 (E_RNA) where: Base-Base interactions energy: -34.236 where: short stacking energy: -26.442 Base-Backbone interact. energy: 0.179 local terms energy: -50.124935 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -7.786 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: 1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -295.831458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.831458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.831458 (E_RNA) where: Base-Base interactions energy: -194.762 where: short stacking energy: -87.157 Base-Backbone interact. energy: -2.113 local terms energy: -98.957125 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -298.578685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.578685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.578685 (E_RNA) where: Base-Base interactions energy: -211.318 where: short stacking energy: -86.394 Base-Backbone interact. energy: -0.001 local terms energy: -87.259532 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -24.525 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: 146 Temperature: 1.000000 Total energy: -243.558305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.558305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.558305 (E_RNA) where: Base-Base interactions energy: -164.223 where: short stacking energy: -55.802 Base-Backbone interact. energy: -0.214 local terms energy: -79.121577 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -15.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -221.234835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.234835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.234835 (E_RNA) where: Base-Base interactions energy: -146.356 where: short stacking energy: -69.059 Base-Backbone interact. energy: -0.202 local terms energy: -74.676087 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -219.466810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.466810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.466810 (E_RNA) where: Base-Base interactions energy: -141.214 where: short stacking energy: -44.450 Base-Backbone interact. energy: -1.752 local terms energy: -76.500442 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -12.800 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: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -215.396213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.396213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.396213 (E_RNA) where: Base-Base interactions energy: -140.892 where: short stacking energy: -66.038 Base-Backbone interact. energy: -0.282 local terms energy: -74.221953 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -17.310 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: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -121.273169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.273169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.273169 (E_RNA) where: Base-Base interactions energy: -50.445 where: short stacking energy: -40.581 Base-Backbone interact. energy: -0.121 local terms energy: -70.707920 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -10.803 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: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -96.735682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.735682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.735682 (E_RNA) where: Base-Base interactions energy: -40.651 where: short stacking energy: -38.107 Base-Backbone interact. energy: 0.778 local terms energy: -56.862977 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -9.633 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -5.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -93.184260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.184260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.184260 (E_RNA) where: Base-Base interactions energy: -39.095 where: short stacking energy: -39.095 Base-Backbone interact. energy: -0.081 local terms energy: -54.007819 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -4.854 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: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -91.009908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.009908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.009908 (E_RNA) where: Base-Base interactions energy: -37.006 where: short stacking energy: -26.883 Base-Backbone interact. energy: -0.173 local terms energy: -53.831338 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -11.283 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -297.256819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.256819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.256819 (E_RNA) where: Base-Base interactions energy: -202.876 where: short stacking energy: -94.539 Base-Backbone interact. energy: -0.076 local terms energy: -94.304487 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -291.952802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.952802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.952802 (E_RNA) where: Base-Base interactions energy: -204.772 where: short stacking energy: -84.487 Base-Backbone interact. energy: -0.010 local terms energy: -87.171048 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -24.478 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: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -238.858376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.858376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.858376 (E_RNA) where: Base-Base interactions energy: -162.231 where: short stacking energy: -50.566 Base-Backbone interact. energy: -0.343 local terms energy: -76.284532 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -12.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -217.828604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.828604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.828604 (E_RNA) where: Base-Base interactions energy: -143.478 where: short stacking energy: -60.896 Base-Backbone interact. energy: -0.533 local terms energy: -73.818348 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -207.822968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.822968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.822968 (E_RNA) where: Base-Base interactions energy: -131.999 where: short stacking energy: -55.145 Base-Backbone interact. energy: 0.157 local terms energy: -75.981196 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -11.407 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: 147 Temperature: 1.150000 Total energy: -212.020641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.020641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.020641 (E_RNA) where: Base-Base interactions energy: -136.106 where: short stacking energy: -53.011 Base-Backbone interact. energy: -1.040 local terms energy: -74.874989 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -14.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -155.209191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.209191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.209191 (E_RNA) where: Base-Base interactions energy: -91.449 where: short stacking energy: -56.450 Base-Backbone interact. energy: -0.003 local terms energy: -63.757198 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: -12.498 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: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -110.140894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.140894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.140894 (E_RNA) where: Base-Base interactions energy: -44.885 where: short stacking energy: -43.195 Base-Backbone interact. energy: -0.297 local terms energy: -64.959040 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -95.688150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.688150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.688150 (E_RNA) where: Base-Base interactions energy: -39.456 where: short stacking energy: -31.404 Base-Backbone interact. energy: -1.261 local terms energy: -54.970899 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -97.834701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.834701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.834701 (E_RNA) where: Base-Base interactions energy: -47.383 where: short stacking energy: -37.100 Base-Backbone interact. energy: -0.665 local terms energy: -49.786598 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -299.982513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.982513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.982513 (E_RNA) where: Base-Base interactions energy: -212.112 where: short stacking energy: -87.034 Base-Backbone interact. energy: 0.053 local terms energy: -87.923446 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -22.195 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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -300.545207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.545207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.545207 (E_RNA) where: Base-Base interactions energy: -208.843 where: short stacking energy: -94.216 Base-Backbone interact. energy: -0.008 local terms energy: -91.693954 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -25.040 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: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -242.594830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.594830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.594830 (E_RNA) where: Base-Base interactions energy: -164.491 where: short stacking energy: -65.792 Base-Backbone interact. energy: -0.213 local terms energy: -77.890993 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -14.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -229.151522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.151522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.151522 (E_RNA) where: Base-Base interactions energy: -154.672 where: short stacking energy: -57.822 Base-Backbone interact. energy: -0.337 local terms energy: -74.143126 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -10.693 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: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -228.615200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.615200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.615200 (E_RNA) where: Base-Base interactions energy: -155.326 where: short stacking energy: -68.027 Base-Backbone interact. energy: 0.838 local terms energy: -74.126928 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -15.288 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: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -206.969549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.969549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.969549 (E_RNA) where: Base-Base interactions energy: -136.387 where: short stacking energy: -66.878 Base-Backbone interact. energy: -0.042 local terms energy: -70.540276 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -17.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -137.641138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.641138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.641138 (E_RNA) where: Base-Base interactions energy: -77.186 where: short stacking energy: -44.979 Base-Backbone interact. energy: 0.636 local terms energy: -61.091571 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -7.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -101.940455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.940455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.940455 (E_RNA) where: Base-Base interactions energy: -40.251 where: short stacking energy: -34.492 Base-Backbone interact. energy: 1.265 local terms energy: -62.954288 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -11.077 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -3.025 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: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -115.103294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.103294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.103294 (E_RNA) where: Base-Base interactions energy: -59.609 where: short stacking energy: -30.438 Base-Backbone interact. energy: -0.412 local terms energy: -55.082447 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -81.939000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.939000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.939000 (E_RNA) where: Base-Base interactions energy: -35.064 where: short stacking energy: -25.352 Base-Backbone interact. energy: -0.125 local terms energy: -46.749925 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -8.840 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -303.255061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.255061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.255061 (E_RNA) where: Base-Base interactions energy: -203.472 where: short stacking energy: -87.553 Base-Backbone interact. energy: -0.006 local terms energy: -99.777384 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -25.707 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: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -246.714302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.714302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.714302 (E_RNA) where: Base-Base interactions energy: -166.964 where: short stacking energy: -68.734 Base-Backbone interact. energy: -0.347 local terms energy: -79.403251 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -289.307604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.307604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.307604 (E_RNA) where: Base-Base interactions energy: -199.458 where: short stacking energy: -90.599 Base-Backbone interact. energy: -0.001 local terms energy: -89.849221 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -216.666620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.666620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.666620 (E_RNA) where: Base-Base interactions energy: -141.728 where: short stacking energy: -64.314 Base-Backbone interact. energy: -0.128 local terms energy: -74.811143 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -13.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -209.109539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.109539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.109539 (E_RNA) where: Base-Base interactions energy: -145.229 where: short stacking energy: -62.648 Base-Backbone interact. energy: -0.170 local terms energy: -63.709726 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -11.680 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -10.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -212.822876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.822876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.822876 (E_RNA) where: Base-Base interactions energy: -145.724 where: short stacking energy: -71.335 Base-Backbone interact. energy: -1.325 local terms energy: -65.773926 where: bonds (distance) C4'-P energy: -7.203 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -154.146911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.146911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.146911 (E_RNA) where: Base-Base interactions energy: -87.489 where: short stacking energy: -48.044 Base-Backbone interact. energy: 0.691 local terms energy: -67.348855 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -107.904495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.904495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.904495 (E_RNA) where: Base-Base interactions energy: -43.550 where: short stacking energy: -42.259 Base-Backbone interact. energy: -0.024 local terms energy: -64.330610 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -89.805679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.805679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.805679 (E_RNA) where: Base-Base interactions energy: -31.937 where: short stacking energy: -31.937 Base-Backbone interact. energy: 0.111 local terms energy: -57.979417 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -116.971718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.971718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.971718 (E_RNA) where: Base-Base interactions energy: -52.393 where: short stacking energy: -29.594 Base-Backbone interact. energy: -0.527 local terms energy: -64.052600 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -9.176 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -5.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -305.334839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.334839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.334839 (E_RNA) where: Base-Base interactions energy: -212.637 where: short stacking energy: -88.188 Base-Backbone interact. energy: -0.013 local terms energy: -92.684488 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -23.985 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: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -260.380417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.380417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.380417 (E_RNA) where: Base-Base interactions energy: -172.873 where: short stacking energy: -73.211 Base-Backbone interact. energy: -1.320 local terms energy: -86.187490 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -20.002 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: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -290.191828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.191828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.191828 (E_RNA) where: Base-Base interactions energy: -197.191 where: short stacking energy: -85.280 Base-Backbone interact. energy: -0.335 local terms energy: -92.665747 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -233.284237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.284237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.284237 (E_RNA) where: Base-Base interactions energy: -155.856 where: short stacking energy: -67.882 Base-Backbone interact. energy: -0.027 local terms energy: -77.401716 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -15.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -214.569724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.569724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.569724 (E_RNA) where: Base-Base interactions energy: -145.842 where: short stacking energy: -65.584 Base-Backbone interact. energy: -0.167 local terms energy: -68.560351 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -11.179 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -17.128 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: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -198.525081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.525081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.525081 (E_RNA) where: Base-Base interactions energy: -130.433 where: short stacking energy: -50.671 Base-Backbone interact. energy: -0.715 local terms energy: -67.377381 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -3.879 tors. eta vs tors. theta energy: -7.395 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: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -107.565481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.565481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.565481 (E_RNA) where: Base-Base interactions energy: -50.594 where: short stacking energy: -49.418 Base-Backbone interact. energy: 1.047 local terms energy: -58.018435 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -5.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -103.745422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.745422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.745422 (E_RNA) where: Base-Base interactions energy: -48.808 where: short stacking energy: -45.791 Base-Backbone interact. energy: -0.125 local terms energy: -54.813070 where: bonds (distance) C4'-P energy: -10.356 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -3.379 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: 150 Temperature: 1.300000 Total energy: -105.198251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.198251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.198251 (E_RNA) where: Base-Base interactions energy: -49.955 where: short stacking energy: -23.208 Base-Backbone interact. energy: -0.378 local terms energy: -54.864810 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -0.663 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: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -104.023987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.023987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.023987 (E_RNA) where: Base-Base interactions energy: -41.615 where: short stacking energy: -13.927 Base-Backbone interact. energy: -0.072 local terms energy: -62.336363 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -305.331071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.331071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.331071 (E_RNA) where: Base-Base interactions energy: -205.875 where: short stacking energy: -84.462 Base-Backbone interact. energy: -0.095 local terms energy: -99.360892 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -293.511243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.511243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.511243 (E_RNA) where: Base-Base interactions energy: -196.556 where: short stacking energy: -90.203 Base-Backbone interact. energy: -0.000 local terms energy: -96.954697 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -25.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -243.770323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.770323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.770323 (E_RNA) where: Base-Base interactions energy: -160.262 where: short stacking energy: -68.689 Base-Backbone interact. energy: -0.519 local terms energy: -82.989683 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -226.984192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.984192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.984192 (E_RNA) where: Base-Base interactions energy: -150.800 where: short stacking energy: -68.129 Base-Backbone interact. energy: -0.444 local terms energy: -75.740063 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -17.319 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: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -224.281263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.281263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.281263 (E_RNA) where: Base-Base interactions energy: -144.879 where: short stacking energy: -69.087 Base-Backbone interact. energy: -0.079 local terms energy: -79.323152 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -14.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -203.718600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.718600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.718600 (E_RNA) where: Base-Base interactions energy: -133.662 where: short stacking energy: -57.599 Base-Backbone interact. energy: -0.347 local terms energy: -69.709226 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -12.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -114.317454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.317454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.317454 (E_RNA) where: Base-Base interactions energy: -50.495 where: short stacking energy: -29.678 Base-Backbone interact. energy: 0.809 local terms energy: -64.631786 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -0.762 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: 151 Temperature: 1.250000 Total energy: -103.570331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.570331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.570331 (E_RNA) where: Base-Base interactions energy: -44.061 where: short stacking energy: -32.695 Base-Backbone interact. energy: -0.011 local terms energy: -59.498744 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -91.379754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.379754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.379754 (E_RNA) where: Base-Base interactions energy: -35.098 where: short stacking energy: -27.980 Base-Backbone interact. energy: -0.201 local terms energy: -56.080871 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -12.375 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -2.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -76.733556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.733556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.733556 (E_RNA) where: Base-Base interactions energy: -32.434 where: short stacking energy: -25.254 Base-Backbone interact. energy: -0.149 local terms energy: -44.150649 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -5.826 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: 2.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -305.061218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.061218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.061218 (E_RNA) where: Base-Base interactions energy: -209.895 where: short stacking energy: -90.986 Base-Backbone interact. energy: 0.561 local terms energy: -95.727253 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -297.741431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.741431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.741431 (E_RNA) where: Base-Base interactions energy: -198.036 where: short stacking energy: -86.834 Base-Backbone interact. energy: -0.177 local terms energy: -99.528432 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -249.635461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.635461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.635461 (E_RNA) where: Base-Base interactions energy: -159.648 where: short stacking energy: -59.308 Base-Backbone interact. energy: -0.397 local terms energy: -89.590523 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -19.356 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: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -223.572498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.572498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.572498 (E_RNA) where: Base-Base interactions energy: -142.385 where: short stacking energy: -55.132 Base-Backbone interact. energy: -0.527 local terms energy: -80.660947 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -16.509 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: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -204.242421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.242421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.242421 (E_RNA) where: Base-Base interactions energy: -127.146 where: short stacking energy: -57.917 Base-Backbone interact. energy: -0.037 local terms energy: -77.059244 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -13.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -206.115293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.115293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.115293 (E_RNA) where: Base-Base interactions energy: -134.132 where: short stacking energy: -47.997 Base-Backbone interact. energy: 0.821 local terms energy: -72.804218 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -12.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -98.119600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.119600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.119600 (E_RNA) where: Base-Base interactions energy: -35.746 where: short stacking energy: -35.746 Base-Backbone interact. energy: -0.277 local terms energy: -62.095771 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -111.032650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.032650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.032650 (E_RNA) where: Base-Base interactions energy: -48.116 where: short stacking energy: -36.026 Base-Backbone interact. energy: -0.183 local terms energy: -62.733595 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -89.877065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.877065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.877065 (E_RNA) where: Base-Base interactions energy: -44.807 where: short stacking energy: -29.902 Base-Backbone interact. energy: -0.543 local terms energy: -44.526495 where: bonds (distance) C4'-P energy: -7.520 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -10.276 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -83.161923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.161923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.161923 (E_RNA) where: Base-Base interactions energy: -26.730 where: short stacking energy: -25.042 Base-Backbone interact. energy: -0.295 local terms energy: -56.136303 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -10.137 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -4.701 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: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -303.499221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.499221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.499221 (E_RNA) where: Base-Base interactions energy: -209.832 where: short stacking energy: -85.323 Base-Backbone interact. energy: -0.008 local terms energy: -93.659389 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -292.428631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.428631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.428631 (E_RNA) where: Base-Base interactions energy: -204.317 where: short stacking energy: -95.495 Base-Backbone interact. energy: -0.010 local terms energy: -88.102118 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -241.276182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.276182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.276182 (E_RNA) where: Base-Base interactions energy: -160.039 where: short stacking energy: -74.382 Base-Backbone interact. energy: -0.884 local terms energy: -80.352555 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -227.244895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.244895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.244895 (E_RNA) where: Base-Base interactions energy: -151.106 where: short stacking energy: -62.235 Base-Backbone interact. energy: -0.320 local terms energy: -75.819693 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -10.941 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: 153 Temperature: 1.100000 Total energy: -233.408777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.408777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.408777 (E_RNA) where: Base-Base interactions energy: -150.647 where: short stacking energy: -66.046 Base-Backbone interact. energy: -0.244 local terms energy: -82.517989 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -200.738283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.738283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.738283 (E_RNA) where: Base-Base interactions energy: -132.383 where: short stacking energy: -54.785 Base-Backbone interact. energy: 0.486 local terms energy: -68.841591 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -129.852661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.852661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.852661 (E_RNA) where: Base-Base interactions energy: -66.652 where: short stacking energy: -43.576 Base-Backbone interact. energy: -0.707 local terms energy: -62.493250 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -7.518 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: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -107.109763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.109763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.109763 (E_RNA) where: Base-Base interactions energy: -56.659 where: short stacking energy: -39.325 Base-Backbone interact. energy: -0.275 local terms energy: -50.175557 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -11.679 flat angles P-C4'-P energy: -3.842 tors. eta vs tors. theta energy: -0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -93.831355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.831355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.831355 (E_RNA) where: Base-Base interactions energy: -34.472 where: short stacking energy: -30.897 Base-Backbone interact. energy: -0.143 local terms energy: -59.215744 where: bonds (distance) C4'-P energy: -9.600 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -4.353 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: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -88.462487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.462487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.462487 (E_RNA) where: Base-Base interactions energy: -30.621 where: short stacking energy: -29.863 Base-Backbone interact. energy: -0.103 local terms energy: -57.738934 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -293.221161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.221161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.221161 (E_RNA) where: Base-Base interactions energy: -198.791 where: short stacking energy: -89.844 Base-Backbone interact. energy: -0.045 local terms energy: -94.384984 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -301.090029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.090029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.090029 (E_RNA) where: Base-Base interactions energy: -211.927 where: short stacking energy: -90.065 Base-Backbone interact. energy: -0.105 local terms energy: -89.057866 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -246.373042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.373042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.373042 (E_RNA) where: Base-Base interactions energy: -167.381 where: short stacking energy: -74.104 Base-Backbone interact. energy: -0.111 local terms energy: -78.881362 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -211.899014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.899014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.899014 (E_RNA) where: Base-Base interactions energy: -140.293 where: short stacking energy: -55.003 Base-Backbone interact. energy: -0.221 local terms energy: -71.385773 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -206.809777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.809777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.809777 (E_RNA) where: Base-Base interactions energy: -135.706 where: short stacking energy: -58.140 Base-Backbone interact. energy: 2.006 local terms energy: -73.109909 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -11.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -227.856359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.856359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.856359 (E_RNA) where: Base-Base interactions energy: -156.140 where: short stacking energy: -69.189 Base-Backbone interact. energy: 2.007 local terms energy: -73.723015 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -120.074888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.074888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.074888 (E_RNA) where: Base-Base interactions energy: -59.389 where: short stacking energy: -36.849 Base-Backbone interact. energy: -0.170 local terms energy: -60.515625 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -1.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -136.503240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.503240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.503240 (E_RNA) where: Base-Base interactions energy: -70.771 where: short stacking energy: -35.311 Base-Backbone interact. energy: 1.705 local terms energy: -67.437218 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -7.492 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: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -79.482354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.482354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.482354 (E_RNA) where: Base-Base interactions energy: -33.050 where: short stacking energy: -32.682 Base-Backbone interact. energy: -0.118 local terms energy: -46.313534 where: bonds (distance) C4'-P energy: -6.543 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -9.586 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -4.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -85.817583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.817583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.817583 (E_RNA) where: Base-Base interactions energy: -32.380 where: short stacking energy: -26.707 Base-Backbone interact. energy: 0.028 local terms energy: -53.465350 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -1.608 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: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -299.574248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.574248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.574248 (E_RNA) where: Base-Base interactions energy: -206.879 where: short stacking energy: -92.585 Base-Backbone interact. energy: -0.004 local terms energy: -92.691015 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -27.198 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: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -294.497482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.497482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.497482 (E_RNA) where: Base-Base interactions energy: -205.445 where: short stacking energy: -81.939 Base-Backbone interact. energy: -0.026 local terms energy: -89.026937 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -256.972026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.972026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.972026 (E_RNA) where: Base-Base interactions energy: -176.651 where: short stacking energy: -65.522 Base-Backbone interact. energy: -0.696 local terms energy: -79.624873 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -18.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -226.808626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.808626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.808626 (E_RNA) where: Base-Base interactions energy: -152.401 where: short stacking energy: -66.981 Base-Backbone interact. energy: -0.354 local terms energy: -74.053560 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -17.402 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: 155 Temperature: 1.100000 Total energy: -232.137554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.137554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.137554 (E_RNA) where: Base-Base interactions energy: -159.524 where: short stacking energy: -63.948 Base-Backbone interact. energy: -0.995 local terms energy: -71.618844 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -12.673 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: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -218.950104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.950104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.950104 (E_RNA) where: Base-Base interactions energy: -145.212 where: short stacking energy: -61.393 Base-Backbone interact. energy: -0.081 local terms energy: -73.657317 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -111.929649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.929649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.929649 (E_RNA) where: Base-Base interactions energy: -48.441 where: short stacking energy: -29.631 Base-Backbone interact. energy: -0.405 local terms energy: -63.084046 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -3.728 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: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -114.138853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.138853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.138853 (E_RNA) where: Base-Base interactions energy: -59.557 where: short stacking energy: -30.432 Base-Backbone interact. energy: 0.335 local terms energy: -54.917359 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -4.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -92.308634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.308634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.308634 (E_RNA) where: Base-Base interactions energy: -32.116 where: short stacking energy: -25.049 Base-Backbone interact. energy: 0.549 local terms energy: -60.741164 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -95.924812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.924812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.924812 (E_RNA) where: Base-Base interactions energy: -33.406 where: short stacking energy: -23.932 Base-Backbone interact. energy: -0.662 local terms energy: -61.856090 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -297.732269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.732269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.732269 (E_RNA) where: Base-Base interactions energy: -207.974 where: short stacking energy: -84.146 Base-Backbone interact. energy: -0.022 local terms energy: -89.735840 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -293.819714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.819714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.819714 (E_RNA) where: Base-Base interactions energy: -188.121 where: short stacking energy: -85.804 Base-Backbone interact. energy: -1.911 local terms energy: -103.787692 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -28.433 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: 156 Temperature: 1.000000 Total energy: -248.752007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.752007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.752007 (E_RNA) where: Base-Base interactions energy: -170.514 where: short stacking energy: -76.654 Base-Backbone interact. energy: -1.189 local terms energy: -77.049836 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -252.357347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.357347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.357347 (E_RNA) where: Base-Base interactions energy: -173.004 where: short stacking energy: -57.924 Base-Backbone interact. energy: -0.735 local terms energy: -78.618450 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -231.307600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.307600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.307600 (E_RNA) where: Base-Base interactions energy: -154.560 where: short stacking energy: -59.867 Base-Backbone interact. energy: -0.202 local terms energy: -76.545876 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -219.022863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.022863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.022863 (E_RNA) where: Base-Base interactions energy: -147.339 where: short stacking energy: -61.364 Base-Backbone interact. energy: -0.361 local terms energy: -71.322332 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -12.539 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: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -118.837642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.837642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.837642 (E_RNA) where: Base-Base interactions energy: -49.296 where: short stacking energy: -45.443 Base-Backbone interact. energy: -0.132 local terms energy: -69.409319 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -10.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -103.932334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.932334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.932334 (E_RNA) where: Base-Base interactions energy: -43.914 where: short stacking energy: -35.036 Base-Backbone interact. energy: 0.246 local terms energy: -60.264748 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -101.011984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.011984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.011984 (E_RNA) where: Base-Base interactions energy: -48.136 where: short stacking energy: -23.930 Base-Backbone interact. energy: -0.527 local terms energy: -52.349201 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: 0.691 tors. eta vs tors. theta energy: -0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -90.330838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.330838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.330838 (E_RNA) where: Base-Base interactions energy: -31.789 where: short stacking energy: -30.946 Base-Backbone interact. energy: -0.304 local terms energy: -58.237847 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -9.004 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -8.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -298.488660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.488660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.488660 (E_RNA) where: Base-Base interactions energy: -206.937 where: short stacking energy: -87.842 Base-Backbone interact. energy: -0.075 local terms energy: -91.476684 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -234.661478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.661478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.661478 (E_RNA) where: Base-Base interactions energy: -148.865 where: short stacking energy: -69.789 Base-Backbone interact. energy: -1.355 local terms energy: -84.440707 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -16.837 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: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -281.482535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.482535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.482535 (E_RNA) where: Base-Base interactions energy: -197.238 where: short stacking energy: -89.561 Base-Backbone interact. energy: -0.002 local terms energy: -84.241905 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -247.010858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.010858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.010858 (E_RNA) where: Base-Base interactions energy: -170.971 where: short stacking energy: -68.481 Base-Backbone interact. energy: -1.229 local terms energy: -74.810107 where: bonds (distance) C4'-P energy: -10.353 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -17.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -209.554703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.554703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.554703 (E_RNA) where: Base-Base interactions energy: -129.670 where: short stacking energy: -60.668 Base-Backbone interact. energy: -0.185 local terms energy: -79.699636 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -211.188947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.188947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.188947 (E_RNA) where: Base-Base interactions energy: -136.591 where: short stacking energy: -62.334 Base-Backbone interact. energy: 3.236 local terms energy: -77.833858 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -137.772624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.772624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.772624 (E_RNA) where: Base-Base interactions energy: -75.043 where: short stacking energy: -55.628 Base-Backbone interact. energy: -0.311 local terms energy: -62.419082 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -102.623579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.623579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.623579 (E_RNA) where: Base-Base interactions energy: -45.900 where: short stacking energy: -30.095 Base-Backbone interact. energy: -0.119 local terms energy: -56.604692 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -106.867173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.867173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.867173 (E_RNA) where: Base-Base interactions energy: -57.677 where: short stacking energy: -31.774 Base-Backbone interact. energy: -0.221 local terms energy: -48.969548 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: 2.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -85.656362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.656362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.656362 (E_RNA) where: Base-Base interactions energy: -40.658 where: short stacking energy: -23.847 Base-Backbone interact. energy: -1.000 local terms energy: -43.998682 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -8.074 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: 2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -306.083052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.083052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.083052 (E_RNA) where: Base-Base interactions energy: -207.188 where: short stacking energy: -87.372 Base-Backbone interact. energy: -0.038 local terms energy: -98.856827 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -239.709208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.709208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.709208 (E_RNA) where: Base-Base interactions energy: -159.338 where: short stacking energy: -76.982 Base-Backbone interact. energy: -0.080 local terms energy: -80.291580 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -285.718806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.718806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.718806 (E_RNA) where: Base-Base interactions energy: -198.194 where: short stacking energy: -87.513 Base-Backbone interact. energy: -0.001 local terms energy: -87.524231 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -25.453 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: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -246.789668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.789668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.789668 (E_RNA) where: Base-Base interactions energy: -168.937 where: short stacking energy: -57.436 Base-Backbone interact. energy: -0.972 local terms energy: -76.880008 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -10.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -218.493323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.493323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.493323 (E_RNA) where: Base-Base interactions energy: -145.763 where: short stacking energy: -51.748 Base-Backbone interact. energy: -0.454 local terms energy: -72.276334 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -198.774588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.774588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.774588 (E_RNA) where: Base-Base interactions energy: -138.847 where: short stacking energy: -61.069 Base-Backbone interact. energy: -0.563 local terms energy: -59.364385 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -15.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -139.918472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.918472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.918472 (E_RNA) where: Base-Base interactions energy: -76.589 where: short stacking energy: -54.355 Base-Backbone interact. energy: 0.197 local terms energy: -63.527055 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -13.045 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: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -118.604688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.604688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.604688 (E_RNA) where: Base-Base interactions energy: -66.389 where: short stacking energy: -54.086 Base-Backbone interact. energy: -0.237 local terms energy: -51.979013 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -10.051 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -86.887867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.887867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.887867 (E_RNA) where: Base-Base interactions energy: -37.402 where: short stacking energy: -36.877 Base-Backbone interact. energy: 1.458 local terms energy: -50.944288 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -91.863009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.863009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.863009 (E_RNA) where: Base-Base interactions energy: -46.899 where: short stacking energy: -29.381 Base-Backbone interact. energy: -0.250 local terms energy: -44.713768 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -12.213 flat angles C4'-P-C4' energy: -10.262 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: 3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -301.012994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.012994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.012994 (E_RNA) where: Base-Base interactions energy: -207.272 where: short stacking energy: -88.443 Base-Backbone interact. energy: -0.291 local terms energy: -93.450326 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -296.111284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.111284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.111284 (E_RNA) where: Base-Base interactions energy: -200.549 where: short stacking energy: -95.040 Base-Backbone interact. energy: -0.039 local terms energy: -95.523148 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -230.441998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.441998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.441998 (E_RNA) where: Base-Base interactions energy: -151.653 where: short stacking energy: -65.052 Base-Backbone interact. energy: 0.077 local terms energy: -78.866094 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -243.705166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.705166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.705166 (E_RNA) where: Base-Base interactions energy: -163.503 where: short stacking energy: -70.507 Base-Backbone interact. energy: -0.029 local terms energy: -80.173098 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -223.640536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.640536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.640536 (E_RNA) where: Base-Base interactions energy: -155.621 where: short stacking energy: -60.232 Base-Backbone interact. energy: -0.380 local terms energy: -67.638962 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -2.030 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -203.229890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.229890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.229890 (E_RNA) where: Base-Base interactions energy: -133.266 where: short stacking energy: -66.010 Base-Backbone interact. energy: -0.164 local terms energy: -69.799736 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -15.719 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: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -108.049921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.049921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.049921 (E_RNA) where: Base-Base interactions energy: -49.416 where: short stacking energy: -38.156 Base-Backbone interact. energy: -0.304 local terms energy: -58.329552 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -9.567 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -7.235 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: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -106.167234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.167234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.167234 (E_RNA) where: Base-Base interactions energy: -47.089 where: short stacking energy: -32.813 Base-Backbone interact. energy: -0.431 local terms energy: -58.646430 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -4.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -89.906530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.906530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.906530 (E_RNA) where: Base-Base interactions energy: -33.055 where: short stacking energy: -26.357 Base-Backbone interact. energy: -1.029 local terms energy: -55.822342 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: 0.465 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: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -85.863505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.863505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.863505 (E_RNA) where: Base-Base interactions energy: -27.678 where: short stacking energy: -27.229 Base-Backbone interact. energy: -0.227 local terms energy: -57.958017 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: 1.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -293.402074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.402074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.402074 (E_RNA) where: Base-Base interactions energy: -196.966 where: short stacking energy: -87.351 Base-Backbone interact. energy: -0.868 local terms energy: -95.568350 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -27.094 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: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -301.216474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.216474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.216474 (E_RNA) where: Base-Base interactions energy: -208.307 where: short stacking energy: -85.878 Base-Backbone interact. energy: -0.004 local terms energy: -92.905957 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -250.188831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.188831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.188831 (E_RNA) where: Base-Base interactions energy: -169.516 where: short stacking energy: -68.423 Base-Backbone interact. energy: -0.413 local terms energy: -80.260217 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -221.948291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.948291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.948291 (E_RNA) where: Base-Base interactions energy: -145.801 where: short stacking energy: -69.098 Base-Backbone interact. energy: -0.074 local terms energy: -76.073717 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -225.587153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.587153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.587153 (E_RNA) where: Base-Base interactions energy: -148.566 where: short stacking energy: -64.392 Base-Backbone interact. energy: -0.056 local terms energy: -76.965400 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -19.075 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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -204.382621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.382621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.382621 (E_RNA) where: Base-Base interactions energy: -138.113 where: short stacking energy: -59.800 Base-Backbone interact. energy: -0.119 local terms energy: -66.150481 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -14.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -123.295337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.295337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.295337 (E_RNA) where: Base-Base interactions energy: -56.865 where: short stacking energy: -39.528 Base-Backbone interact. energy: -0.922 local terms energy: -65.508057 where: bonds (distance) C4'-P energy: -6.185 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -3.592 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: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -100.780450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.780450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.780450 (E_RNA) where: Base-Base interactions energy: -37.120 where: short stacking energy: -37.120 Base-Backbone interact. energy: -0.966 local terms energy: -62.694837 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -6.127 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: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -100.504470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.504470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.504470 (E_RNA) where: Base-Base interactions energy: -43.352 where: short stacking energy: -42.873 Base-Backbone interact. energy: -0.219 local terms energy: -56.933673 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -6.897 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -11.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -82.513965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.513965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.513965 (E_RNA) where: Base-Base interactions energy: -21.201 where: short stacking energy: -18.777 Base-Backbone interact. energy: -0.905 local terms energy: -60.408133 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -0.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -296.463251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.463251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.463251 (E_RNA) where: Base-Base interactions energy: -203.613 where: short stacking energy: -92.567 Base-Backbone interact. energy: -0.009 local terms energy: -92.841330 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -27.816 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: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -291.807446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.807446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.807446 (E_RNA) where: Base-Base interactions energy: -199.608 where: short stacking energy: -90.939 Base-Backbone interact. energy: -0.178 local terms energy: -92.020846 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -14.515 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: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -247.235982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.235982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.235982 (E_RNA) where: Base-Base interactions energy: -168.769 where: short stacking energy: -73.893 Base-Backbone interact. energy: -0.315 local terms energy: -78.151540 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -16.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -242.929804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.929804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.929804 (E_RNA) where: Base-Base interactions energy: -164.429 where: short stacking energy: -67.642 Base-Backbone interact. energy: -0.248 local terms energy: -78.252529 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -221.879334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.879334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.879334 (E_RNA) where: Base-Base interactions energy: -149.817 where: short stacking energy: -64.395 Base-Backbone interact. energy: 0.202 local terms energy: -72.263689 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -8.871 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -210.690497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.690497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.690497 (E_RNA) where: Base-Base interactions energy: -131.251 where: short stacking energy: -59.200 Base-Backbone interact. energy: -0.279 local terms energy: -79.160590 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -15.426 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: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -136.664046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.664046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.664046 (E_RNA) where: Base-Base interactions energy: -65.640 where: short stacking energy: -37.036 Base-Backbone interact. energy: -0.033 local terms energy: -70.990576 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -11.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -114.959256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.959256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.959256 (E_RNA) where: Base-Base interactions energy: -60.887 where: short stacking energy: -41.499 Base-Backbone interact. energy: -0.216 local terms energy: -53.856062 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -6.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -94.222150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.222150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.222150 (E_RNA) where: Base-Base interactions energy: -43.095 where: short stacking energy: -41.908 Base-Backbone interact. energy: 1.015 local terms energy: -52.143053 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -94.155528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.155528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.155528 (E_RNA) where: Base-Base interactions energy: -35.423 where: short stacking energy: -33.809 Base-Backbone interact. energy: 0.059 local terms energy: -58.790896 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -303.421725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.421725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.421725 (E_RNA) where: Base-Base interactions energy: -205.263 where: short stacking energy: -98.853 Base-Backbone interact. energy: -0.013 local terms energy: -98.145878 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -25.592 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: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -297.061462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.061462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.061462 (E_RNA) where: Base-Base interactions energy: -206.133 where: short stacking energy: -83.598 Base-Backbone interact. energy: -0.205 local terms energy: -90.723595 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -261.577869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.577869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.577869 (E_RNA) where: Base-Base interactions energy: -176.585 where: short stacking energy: -69.713 Base-Backbone interact. energy: -0.670 local terms energy: -84.322174 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -20.365 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: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -203.169482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.169482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.169482 (E_RNA) where: Base-Base interactions energy: -133.131 where: short stacking energy: -55.105 Base-Backbone interact. energy: -0.481 local terms energy: -69.557847 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -10.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -212.298388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.298388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.298388 (E_RNA) where: Base-Base interactions energy: -139.039 where: short stacking energy: -60.720 Base-Backbone interact. energy: 0.478 local terms energy: -73.736986 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -10.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -213.043402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.043402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.043402 (E_RNA) where: Base-Base interactions energy: -142.818 where: short stacking energy: -72.377 Base-Backbone interact. energy: -0.131 local terms energy: -70.094399 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -127.327455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.327455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.327455 (E_RNA) where: Base-Base interactions energy: -77.558 where: short stacking energy: -28.244 Base-Backbone interact. energy: 0.520 local terms energy: -50.289807 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: 1.261 tors. eta vs tors. theta energy: -5.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -141.039574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.039574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.039574 (E_RNA) where: Base-Base interactions energy: -80.037 where: short stacking energy: -37.576 Base-Backbone interact. energy: 1.011 local terms energy: -62.013551 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -12.591 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -6.028 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: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -93.556235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.556235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.556235 (E_RNA) where: Base-Base interactions energy: -34.293 where: short stacking energy: -31.700 Base-Backbone interact. energy: -1.160 local terms energy: -58.103490 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -1.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -79.601489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.601489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.601489 (E_RNA) where: Base-Base interactions energy: -31.734 where: short stacking energy: -30.941 Base-Backbone interact. energy: -0.322 local terms energy: -47.544687 where: bonds (distance) C4'-P energy: -11.016 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: 0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -301.176567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.176567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.176567 (E_RNA) where: Base-Base interactions energy: -204.835 where: short stacking energy: -94.664 Base-Backbone interact. energy: 0.979 local terms energy: -97.320476 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -27.186 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: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -299.350976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.350976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.350976 (E_RNA) where: Base-Base interactions energy: -206.765 where: short stacking energy: -83.247 Base-Backbone interact. energy: -0.136 local terms energy: -92.449651 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -261.712067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.712067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.712067 (E_RNA) where: Base-Base interactions energy: -173.636 where: short stacking energy: -71.290 Base-Backbone interact. energy: -0.516 local terms energy: -87.559179 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -228.314623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.314623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.314623 (E_RNA) where: Base-Base interactions energy: -147.103 where: short stacking energy: -69.613 Base-Backbone interact. energy: -0.067 local terms energy: -81.144788 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -15.423 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: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -215.714072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.714072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.714072 (E_RNA) where: Base-Base interactions energy: -143.997 where: short stacking energy: -53.086 Base-Backbone interact. energy: -0.540 local terms energy: -71.177700 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -9.625 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -210.124867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.124867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.124867 (E_RNA) where: Base-Base interactions energy: -139.889 where: short stacking energy: -66.191 Base-Backbone interact. energy: -0.575 local terms energy: -69.661245 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -129.088536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.088536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.088536 (E_RNA) where: Base-Base interactions energy: -57.793 where: short stacking energy: -38.744 Base-Backbone interact. energy: -0.864 local terms energy: -70.431533 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -98.624519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.624519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.624519 (E_RNA) where: Base-Base interactions energy: -41.119 where: short stacking energy: -41.036 Base-Backbone interact. energy: 1.648 local terms energy: -59.152882 where: bonds (distance) C4'-P energy: -8.905 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -6.468 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: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -125.293353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.293353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.293353 (E_RNA) where: Base-Base interactions energy: -71.068 where: short stacking energy: -34.624 Base-Backbone interact. energy: -0.128 local terms energy: -54.097290 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: 1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -82.766205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.766205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.766205 (E_RNA) where: Base-Base interactions energy: -30.068 where: short stacking energy: -21.925 Base-Backbone interact. energy: -0.072 local terms energy: -52.627010 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: 1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -302.045416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.045416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.045416 (E_RNA) where: Base-Base interactions energy: -202.929 where: short stacking energy: -92.827 Base-Backbone interact. energy: -0.016 local terms energy: -99.100655 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -26.005 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: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -298.315127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.315127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.315127 (E_RNA) where: Base-Base interactions energy: -200.789 where: short stacking energy: -86.958 Base-Backbone interact. energy: -0.051 local terms energy: -97.474439 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -25.805 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: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -257.414347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.414347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.414347 (E_RNA) where: Base-Base interactions energy: -175.355 where: short stacking energy: -78.853 Base-Backbone interact. energy: -0.216 local terms energy: -81.843343 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -9.563 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: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -233.503490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.503490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.503490 (E_RNA) where: Base-Base interactions energy: -148.985 where: short stacking energy: -68.255 Base-Backbone interact. energy: -0.076 local terms energy: -84.442645 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -18.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -205.634407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.634407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.634407 (E_RNA) where: Base-Base interactions energy: -147.266 where: short stacking energy: -58.688 Base-Backbone interact. energy: -0.625 local terms energy: -57.742948 where: bonds (distance) C4'-P energy: -5.093 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -14.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -220.424651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.424651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.424651 (E_RNA) where: Base-Base interactions energy: -155.147 where: short stacking energy: -58.954 Base-Backbone interact. energy: -0.133 local terms energy: -65.144314 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -11.613 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -12.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -102.098816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.098816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.098816 (E_RNA) where: Base-Base interactions energy: -47.670 where: short stacking energy: -42.248 Base-Backbone interact. energy: -0.169 local terms energy: -54.259051 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -8.692 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: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -100.955864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.955864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.955864 (E_RNA) where: Base-Base interactions energy: -30.145 where: short stacking energy: -30.145 Base-Backbone interact. energy: -0.069 local terms energy: -70.742023 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -6.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -90.668956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.668956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.668956 (E_RNA) where: Base-Base interactions energy: -37.569 where: short stacking energy: -35.355 Base-Backbone interact. energy: 0.353 local terms energy: -53.453106 where: bonds (distance) C4'-P energy: -10.032 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -5.712 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: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -82.080006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.080006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.080006 (E_RNA) where: Base-Base interactions energy: -24.305 where: short stacking energy: -24.305 Base-Backbone interact. energy: 0.361 local terms energy: -58.135972 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: 1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -297.501782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.501782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.501782 (E_RNA) where: Base-Base interactions energy: -203.966 where: short stacking energy: -90.894 Base-Backbone interact. energy: -0.057 local terms energy: -93.478397 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -25.555 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: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -304.075790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.075790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.075790 (E_RNA) where: Base-Base interactions energy: -211.717 where: short stacking energy: -86.530 Base-Backbone interact. energy: -0.178 local terms energy: -92.180959 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -253.136538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.136538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.136538 (E_RNA) where: Base-Base interactions energy: -165.250 where: short stacking energy: -78.610 Base-Backbone interact. energy: -0.693 local terms energy: -87.192729 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -22.803 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: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -216.136772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.136772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.136772 (E_RNA) where: Base-Base interactions energy: -138.161 where: short stacking energy: -66.701 Base-Backbone interact. energy: -0.016 local terms energy: -77.959899 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -204.996693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.996693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.996693 (E_RNA) where: Base-Base interactions energy: -138.611 where: short stacking energy: -55.697 Base-Backbone interact. energy: -0.342 local terms energy: -66.043754 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -6.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -208.701058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.701058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.701058 (E_RNA) where: Base-Base interactions energy: -147.626 where: short stacking energy: -65.149 Base-Backbone interact. energy: 0.639 local terms energy: -61.714086 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -9.170 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: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -99.934754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.934754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.934754 (E_RNA) where: Base-Base interactions energy: -42.025 where: short stacking energy: -42.025 Base-Backbone interact. energy: -0.158 local terms energy: -57.752581 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -93.739492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.739492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.739492 (E_RNA) where: Base-Base interactions energy: -37.393 where: short stacking energy: -26.696 Base-Backbone interact. energy: -0.296 local terms energy: -56.050574 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -5.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -84.222843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.222843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.222843 (E_RNA) where: Base-Base interactions energy: -27.561 where: short stacking energy: -27.263 Base-Backbone interact. energy: 1.390 local terms energy: -58.051818 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: 1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -90.338965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.338965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.338965 (E_RNA) where: Base-Base interactions energy: -38.065 where: short stacking energy: -32.340 Base-Backbone interact. energy: -0.204 local terms energy: -52.070413 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: 3.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -300.216253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.216253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.216253 (E_RNA) where: Base-Base interactions energy: -208.464 where: short stacking energy: -86.992 Base-Backbone interact. energy: -0.384 local terms energy: -91.367787 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -293.159927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.159927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.159927 (E_RNA) where: Base-Base interactions energy: -200.343 where: short stacking energy: -87.867 Base-Backbone interact. energy: -0.020 local terms energy: -92.797218 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -261.080316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.080316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.080316 (E_RNA) where: Base-Base interactions energy: -177.940 where: short stacking energy: -74.616 Base-Backbone interact. energy: -0.889 local terms energy: -82.251406 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -242.406555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.406555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.406555 (E_RNA) where: Base-Base interactions energy: -153.283 where: short stacking energy: -74.921 Base-Backbone interact. energy: -0.002 local terms energy: -89.121608 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -207.906236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.906236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.906236 (E_RNA) where: Base-Base interactions energy: -146.038 where: short stacking energy: -57.163 Base-Backbone interact. energy: -0.195 local terms energy: -61.673821 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -11.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -222.262943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.262943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.262943 (E_RNA) where: Base-Base interactions energy: -153.625 where: short stacking energy: -67.858 Base-Backbone interact. energy: -0.068 local terms energy: -68.569949 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -15.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -109.684501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.684501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.684501 (E_RNA) where: Base-Base interactions energy: -43.002 where: short stacking energy: -36.820 Base-Backbone interact. energy: -0.133 local terms energy: -66.549459 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -92.140532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.140532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.140532 (E_RNA) where: Base-Base interactions energy: -38.637 where: short stacking energy: -35.904 Base-Backbone interact. energy: -0.178 local terms energy: -53.325842 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: 0.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -97.475940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.475940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.475940 (E_RNA) where: Base-Base interactions energy: -40.286 where: short stacking energy: -36.411 Base-Backbone interact. energy: -0.219 local terms energy: -56.970171 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -4.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -98.663262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.663262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.663262 (E_RNA) where: Base-Base interactions energy: -39.703 where: short stacking energy: -38.341 Base-Backbone interact. energy: -0.056 local terms energy: -58.905056 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -4.097 tors. eta vs tors. theta energy: -4.601 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: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -299.004189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.004189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.004189 (E_RNA) where: Base-Base interactions energy: -205.013 where: short stacking energy: -86.658 Base-Backbone interact. energy: -0.001 local terms energy: -93.989970 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -293.415393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.415393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.415393 (E_RNA) where: Base-Base interactions energy: -197.798 where: short stacking energy: -92.538 Base-Backbone interact. energy: -0.001 local terms energy: -95.616543 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -261.454309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.454309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.454309 (E_RNA) where: Base-Base interactions energy: -174.848 where: short stacking energy: -74.357 Base-Backbone interact. energy: -1.169 local terms energy: -85.438060 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -226.101811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.101811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.101811 (E_RNA) where: Base-Base interactions energy: -143.882 where: short stacking energy: -62.742 Base-Backbone interact. energy: -0.805 local terms energy: -81.414788 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -17.584 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: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -223.567931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.567931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.567931 (E_RNA) where: Base-Base interactions energy: -149.770 where: short stacking energy: -73.052 Base-Backbone interact. energy: -0.023 local terms energy: -73.774023 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -16.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -215.804484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.804484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.804484 (E_RNA) where: Base-Base interactions energy: -154.001 where: short stacking energy: -59.950 Base-Backbone interact. energy: -0.547 local terms energy: -61.255973 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -7.467 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -123.336394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.336394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.336394 (E_RNA) where: Base-Base interactions energy: -62.485 where: short stacking energy: -36.005 Base-Backbone interact. energy: -0.801 local terms energy: -60.050772 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -88.350281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.350281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.350281 (E_RNA) where: Base-Base interactions energy: -29.835 where: short stacking energy: -29.388 Base-Backbone interact. energy: -0.474 local terms energy: -58.041786 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -96.523308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.523308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.523308 (E_RNA) where: Base-Base interactions energy: -40.457 where: short stacking energy: -40.457 Base-Backbone interact. energy: -0.680 local terms energy: -55.386778 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -8.755 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -83.079725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.079725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.079725 (E_RNA) where: Base-Base interactions energy: -32.896 where: short stacking energy: -27.552 Base-Backbone interact. energy: -0.174 local terms energy: -50.009389 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -1.531 tors. eta vs tors. theta energy: -1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -302.472421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.472421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.472421 (E_RNA) where: Base-Base interactions energy: -202.191 where: short stacking energy: -90.233 Base-Backbone interact. energy: -0.787 local terms energy: -99.494925 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -296.631252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.631252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.631252 (E_RNA) where: Base-Base interactions energy: -205.595 where: short stacking energy: -86.842 Base-Backbone interact. energy: 0.039 local terms energy: -91.075381 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -253.605017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.605017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.605017 (E_RNA) where: Base-Base interactions energy: -176.329 where: short stacking energy: -77.232 Base-Backbone interact. energy: -0.511 local terms energy: -76.765027 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -230.336150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.336150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.336150 (E_RNA) where: Base-Base interactions energy: -164.043 where: short stacking energy: -75.982 Base-Backbone interact. energy: -0.072 local terms energy: -66.221447 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -10.509 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -17.314 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: 168 Temperature: 1.100000 Total energy: -223.422920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.422920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.422920 (E_RNA) where: Base-Base interactions energy: -143.838 where: short stacking energy: -58.953 Base-Backbone interact. energy: -0.729 local terms energy: -78.855492 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -13.549 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: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -216.957341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.957341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.957341 (E_RNA) where: Base-Base interactions energy: -136.377 where: short stacking energy: -66.563 Base-Backbone interact. energy: -0.056 local terms energy: -80.524128 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -18.322 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: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -113.351922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.351922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.351922 (E_RNA) where: Base-Base interactions energy: -46.469 where: short stacking energy: -26.919 Base-Backbone interact. energy: -0.306 local terms energy: -66.576603 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -1.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -103.118029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.118029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.118029 (E_RNA) where: Base-Base interactions energy: -44.522 where: short stacking energy: -42.910 Base-Backbone interact. energy: -0.108 local terms energy: -58.487636 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -10.029 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -3.173 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: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -101.743680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.743680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.743680 (E_RNA) where: Base-Base interactions energy: -50.389 where: short stacking energy: -22.315 Base-Backbone interact. energy: -0.374 local terms energy: -50.980546 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -1.474 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -99.139885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.139885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.139885 (E_RNA) where: Base-Base interactions energy: -42.829 where: short stacking energy: -42.829 Base-Backbone interact. energy: -0.122 local terms energy: -56.188447 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -3.241 tors. eta vs tors. theta energy: -2.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -294.321876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.321876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.321876 (E_RNA) where: Base-Base interactions energy: -201.259 where: short stacking energy: -92.355 Base-Backbone interact. energy: -0.003 local terms energy: -93.059863 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -291.456903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.456903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.456903 (E_RNA) where: Base-Base interactions energy: -196.494 where: short stacking energy: -84.847 Base-Backbone interact. energy: -0.099 local terms energy: -94.864017 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -25.195 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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -259.787070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.787070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.787070 (E_RNA) where: Base-Base interactions energy: -173.806 where: short stacking energy: -74.685 Base-Backbone interact. energy: -0.081 local terms energy: -85.899596 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -227.731304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.731304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.731304 (E_RNA) where: Base-Base interactions energy: -154.191 where: short stacking energy: -64.575 Base-Backbone interact. energy: -0.120 local terms energy: -73.420019 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -13.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -218.218199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.218199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.218199 (E_RNA) where: Base-Base interactions energy: -138.003 where: short stacking energy: -66.952 Base-Backbone interact. energy: 0.480 local terms energy: -80.694658 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -206.016510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.016510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.016510 (E_RNA) where: Base-Base interactions energy: -129.894 where: short stacking energy: -58.132 Base-Backbone interact. energy: -0.115 local terms energy: -76.007732 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -14.609 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: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -105.890821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.890821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.890821 (E_RNA) where: Base-Base interactions energy: -53.954 where: short stacking energy: -39.459 Base-Backbone interact. energy: -0.366 local terms energy: -51.571052 where: bonds (distance) C4'-P energy: -8.115 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -8.454 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -7.720 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: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -96.631088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.631088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.631088 (E_RNA) where: Base-Base interactions energy: -29.579 where: short stacking energy: -25.155 Base-Backbone interact. energy: -1.304 local terms energy: -65.747975 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -107.327093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.327093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.327093 (E_RNA) where: Base-Base interactions energy: -57.167 where: short stacking energy: -44.807 Base-Backbone interact. energy: 0.750 local terms energy: -50.910000 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -10.161 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -7.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -88.263446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.263446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.263446 (E_RNA) where: Base-Base interactions energy: -32.267 where: short stacking energy: -32.267 Base-Backbone interact. energy: 0.397 local terms energy: -56.392977 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -3.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -301.793036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.793036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.793036 (E_RNA) where: Base-Base interactions energy: -206.733 where: short stacking energy: -83.933 Base-Backbone interact. energy: -0.486 local terms energy: -94.573852 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -22.887 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: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -289.946687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.946687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.946687 (E_RNA) where: Base-Base interactions energy: -195.108 where: short stacking energy: -86.087 Base-Backbone interact. energy: -0.348 local terms energy: -94.490492 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -27.534 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: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -257.875947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.875947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.875947 (E_RNA) where: Base-Base interactions energy: -170.584 where: short stacking energy: -70.612 Base-Backbone interact. energy: -0.206 local terms energy: -87.086729 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -223.168931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.168931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.168931 (E_RNA) where: Base-Base interactions energy: -143.618 where: short stacking energy: -61.975 Base-Backbone interact. energy: -0.866 local terms energy: -78.684872 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -216.781407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.781407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.781407 (E_RNA) where: Base-Base interactions energy: -144.870 where: short stacking energy: -64.996 Base-Backbone interact. energy: -0.188 local terms energy: -71.723963 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -18.322 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: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -215.126130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.126130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.126130 (E_RNA) where: Base-Base interactions energy: -143.009 where: short stacking energy: -63.485 Base-Backbone interact. energy: -0.081 local terms energy: -72.036308 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -10.772 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -108.214893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.214893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.214893 (E_RNA) where: Base-Base interactions energy: -46.162 where: short stacking energy: -46.162 Base-Backbone interact. energy: -0.107 local terms energy: -61.946170 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -7.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -112.114066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.114066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.114066 (E_RNA) where: Base-Base interactions energy: -48.558 where: short stacking energy: -36.101 Base-Backbone interact. energy: -0.215 local terms energy: -63.341978 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -6.380 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: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -125.987186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.987186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.987186 (E_RNA) where: Base-Base interactions energy: -61.507 where: short stacking energy: -28.567 Base-Backbone interact. energy: -0.289 local terms energy: -64.191645 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -8.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -85.825124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.825124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.825124 (E_RNA) where: Base-Base interactions energy: -33.584 where: short stacking energy: -33.261 Base-Backbone interact. energy: -0.083 local terms energy: -52.157748 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -8.692 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -5.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -306.158668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.158668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.158668 (E_RNA) where: Base-Base interactions energy: -209.806 where: short stacking energy: -85.088 Base-Backbone interact. energy: -0.090 local terms energy: -96.262762 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -27.021 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: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -291.420275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.420275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.420275 (E_RNA) where: Base-Base interactions energy: -195.981 where: short stacking energy: -93.810 Base-Backbone interact. energy: -0.000 local terms energy: -95.438601 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -256.632842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.632842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.632842 (E_RNA) where: Base-Base interactions energy: -169.241 where: short stacking energy: -66.646 Base-Backbone interact. energy: -0.539 local terms energy: -86.853143 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -219.583961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.583961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.583961 (E_RNA) where: Base-Base interactions energy: -146.606 where: short stacking energy: -72.462 Base-Backbone interact. energy: -0.050 local terms energy: -72.928397 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -11.457 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -219.200052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.200052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.200052 (E_RNA) where: Base-Base interactions energy: -142.639 where: short stacking energy: -59.662 Base-Backbone interact. energy: -0.617 local terms energy: -75.944849 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -12.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -212.195745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.195745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.195745 (E_RNA) where: Base-Base interactions energy: -139.028 where: short stacking energy: -57.095 Base-Backbone interact. energy: -0.054 local terms energy: -73.113670 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -99.620969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.620969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.620969 (E_RNA) where: Base-Base interactions energy: -47.726 where: short stacking energy: -24.792 Base-Backbone interact. energy: -0.104 local terms energy: -51.790987 where: bonds (distance) C4'-P energy: -9.909 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -3.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -92.607442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.607442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.607442 (E_RNA) where: Base-Base interactions energy: -39.478 where: short stacking energy: -34.758 Base-Backbone interact. energy: 0.058 local terms energy: -53.187694 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -103.845871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.845871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.845871 (E_RNA) where: Base-Base interactions energy: -40.530 where: short stacking energy: -35.987 Base-Backbone interact. energy: -0.345 local terms energy: -62.970334 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -87.047595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.047595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.047595 (E_RNA) where: Base-Base interactions energy: -31.242 where: short stacking energy: -27.401 Base-Backbone interact. energy: 0.088 local terms energy: -55.893461 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -298.189956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.189956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.189956 (E_RNA) where: Base-Base interactions energy: -205.040 where: short stacking energy: -91.465 Base-Backbone interact. energy: -0.006 local terms energy: -93.143818 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -300.827015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.827015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.827015 (E_RNA) where: Base-Base interactions energy: -207.647 where: short stacking energy: -84.612 Base-Backbone interact. energy: -0.034 local terms energy: -93.146150 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -250.194887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.194887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.194887 (E_RNA) where: Base-Base interactions energy: -163.245 where: short stacking energy: -70.708 Base-Backbone interact. energy: -0.586 local terms energy: -86.364294 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -17.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -210.617014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.617014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.617014 (E_RNA) where: Base-Base interactions energy: -139.405 where: short stacking energy: -58.452 Base-Backbone interact. energy: -0.180 local terms energy: -71.032294 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -12.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -216.314529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.314529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.314529 (E_RNA) where: Base-Base interactions energy: -143.770 where: short stacking energy: -65.033 Base-Backbone interact. energy: 0.099 local terms energy: -72.643425 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -182.620215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.620215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.620215 (E_RNA) where: Base-Base interactions energy: -128.033 where: short stacking energy: -49.973 Base-Backbone interact. energy: -0.280 local terms energy: -54.307709 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -7.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -106.999145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.999145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.999145 (E_RNA) where: Base-Base interactions energy: -43.243 where: short stacking energy: -29.403 Base-Backbone interact. energy: -0.041 local terms energy: -63.714767 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -100.960870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.960870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.960870 (E_RNA) where: Base-Base interactions energy: -36.986 where: short stacking energy: -36.986 Base-Backbone interact. energy: -0.334 local terms energy: -63.641145 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -10.782 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -6.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -91.916196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.916196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.916196 (E_RNA) where: Base-Base interactions energy: -25.801 where: short stacking energy: -20.865 Base-Backbone interact. energy: -0.233 local terms energy: -65.882537 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -103.819541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.819541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.819541 (E_RNA) where: Base-Base interactions energy: -48.541 where: short stacking energy: -33.810 Base-Backbone interact. energy: -0.857 local terms energy: -54.421818 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -7.222 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -6.717 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: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -298.487969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.487969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.487969 (E_RNA) where: Base-Base interactions energy: -200.109 where: short stacking energy: -90.991 Base-Backbone interact. energy: -0.391 local terms energy: -97.988099 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -12.995 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: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -242.214249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.214249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.214249 (E_RNA) where: Base-Base interactions energy: -161.340 where: short stacking energy: -67.207 Base-Backbone interact. energy: -0.655 local terms energy: -80.218832 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -17.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -294.644011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.644011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.644011 (E_RNA) where: Base-Base interactions energy: -203.190 where: short stacking energy: -84.495 Base-Backbone interact. energy: -0.060 local terms energy: -91.393476 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -227.303399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.303399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.303399 (E_RNA) where: Base-Base interactions energy: -140.192 where: short stacking energy: -71.098 Base-Backbone interact. energy: -0.457 local terms energy: -86.653862 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -210.749299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.749299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.749299 (E_RNA) where: Base-Base interactions energy: -129.300 where: short stacking energy: -61.820 Base-Backbone interact. energy: -0.160 local terms energy: -81.289228 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -175.894230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.894230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.894230 (E_RNA) where: Base-Base interactions energy: -106.642 where: short stacking energy: -55.195 Base-Backbone interact. energy: -0.374 local terms energy: -68.878436 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -108.395150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.395150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.395150 (E_RNA) where: Base-Base interactions energy: -45.495 where: short stacking energy: -34.604 Base-Backbone interact. energy: -0.145 local terms energy: -62.755278 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -109.029337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.029337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.029337 (E_RNA) where: Base-Base interactions energy: -56.870 where: short stacking energy: -42.415 Base-Backbone interact. energy: -0.102 local terms energy: -52.057000 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -4.621 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -102.843088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.843088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.843088 (E_RNA) where: Base-Base interactions energy: -44.468 where: short stacking energy: -40.091 Base-Backbone interact. energy: -0.269 local terms energy: -58.106576 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -8.997 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: 173 Temperature: 1.350000 Total energy: -88.911893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.911893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.911893 (E_RNA) where: Base-Base interactions energy: -37.316 where: short stacking energy: -20.232 Base-Backbone interact. energy: -0.289 local terms energy: -51.307140 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: 0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -297.299129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.299129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.299129 (E_RNA) where: Base-Base interactions energy: -199.685 where: short stacking energy: -91.057 Base-Backbone interact. energy: -0.003 local terms energy: -97.611693 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -243.930960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.930960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.930960 (E_RNA) where: Base-Base interactions energy: -159.907 where: short stacking energy: -82.861 Base-Backbone interact. energy: -0.641 local terms energy: -83.383274 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -23.747 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: 174 Temperature: 1.000000 Total energy: -286.508764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.508764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.508764 (E_RNA) where: Base-Base interactions energy: -196.031 where: short stacking energy: -86.276 Base-Backbone interact. energy: -0.301 local terms energy: -90.177172 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -226.309418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.309418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.309418 (E_RNA) where: Base-Base interactions energy: -147.102 where: short stacking energy: -63.423 Base-Backbone interact. energy: -0.485 local terms energy: -78.722003 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -19.400 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: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -184.962881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.962881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.962881 (E_RNA) where: Base-Base interactions energy: -117.925 where: short stacking energy: -54.934 Base-Backbone interact. energy: -1.038 local terms energy: -65.999187 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -7.451 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: 174 Temperature: 1.150000 Total energy: -180.283453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.283453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.283453 (E_RNA) where: Base-Base interactions energy: -114.981 where: short stacking energy: -51.192 Base-Backbone interact. energy: -0.354 local terms energy: -64.948819 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -10.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -103.636031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.636031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.636031 (E_RNA) where: Base-Base interactions energy: -52.024 where: short stacking energy: -28.548 Base-Backbone interact. energy: -0.765 local terms energy: -50.846993 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -2.766 tors. eta vs tors. theta energy: 4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -91.780843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.780843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.780843 (E_RNA) where: Base-Base interactions energy: -36.402 where: short stacking energy: -22.750 Base-Backbone interact. energy: 0.480 local terms energy: -55.858875 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -1.542 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: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -99.702449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.702449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.702449 (E_RNA) where: Base-Base interactions energy: -45.430 where: short stacking energy: -27.011 Base-Backbone interact. energy: -0.400 local terms energy: -53.872578 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: 4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -105.663541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.663541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.663541 (E_RNA) where: Base-Base interactions energy: -48.724 where: short stacking energy: -33.110 Base-Backbone interact. energy: -1.320 local terms energy: -55.620089 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -11.057 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -3.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -300.871039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.871039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.871039 (E_RNA) where: Base-Base interactions energy: -197.743 where: short stacking energy: -89.964 Base-Backbone interact. energy: -0.531 local terms energy: -102.597143 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -26.783 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: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -292.327758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.327758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.327758 (E_RNA) where: Base-Base interactions energy: -197.661 where: short stacking energy: -87.250 Base-Backbone interact. energy: -0.000 local terms energy: -94.666307 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -26.900 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: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -233.394616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.394616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.394616 (E_RNA) where: Base-Base interactions energy: -147.228 where: short stacking energy: -75.017 Base-Backbone interact. energy: 0.553 local terms energy: -86.719362 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -245.065787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.065787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.065787 (E_RNA) where: Base-Base interactions energy: -158.626 where: short stacking energy: -71.135 Base-Backbone interact. energy: -0.959 local terms energy: -85.480544 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -171.648039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.648039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.648039 (E_RNA) where: Base-Base interactions energy: -99.302 where: short stacking energy: -51.137 Base-Backbone interact. energy: -0.315 local terms energy: -72.030816 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -11.684 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: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -183.250719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.250719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.250719 (E_RNA) where: Base-Base interactions energy: -111.309 where: short stacking energy: -63.324 Base-Backbone interact. energy: -0.316 local terms energy: -71.625631 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -14.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -145.176613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.176613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.176613 (E_RNA) where: Base-Base interactions energy: -87.822 where: short stacking energy: -46.349 Base-Backbone interact. energy: -0.277 local terms energy: -57.077730 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -115.095852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.095852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.095852 (E_RNA) where: Base-Base interactions energy: -58.861 where: short stacking energy: -35.928 Base-Backbone interact. energy: -0.252 local terms energy: -55.982801 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -92.499238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.499238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.499238 (E_RNA) where: Base-Base interactions energy: -41.117 where: short stacking energy: -40.608 Base-Backbone interact. energy: -0.089 local terms energy: -51.292749 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: 0.969 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: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -89.062652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.062652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.062652 (E_RNA) where: Base-Base interactions energy: -37.088 where: short stacking energy: -37.088 Base-Backbone interact. energy: 1.110 local terms energy: -53.085529 where: bonds (distance) C4'-P energy: -8.541 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -8.738 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -5.622 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: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -295.847306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.847306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.847306 (E_RNA) where: Base-Base interactions energy: -207.699 where: short stacking energy: -92.278 Base-Backbone interact. energy: -0.001 local terms energy: -88.146955 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -299.719793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.719793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.719793 (E_RNA) where: Base-Base interactions energy: -202.714 where: short stacking energy: -92.166 Base-Backbone interact. energy: -0.685 local terms energy: -96.320645 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -244.634396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.634396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.634396 (E_RNA) where: Base-Base interactions energy: -174.683 where: short stacking energy: -67.301 Base-Backbone interact. energy: -0.061 local terms energy: -69.890205 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -10.239 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: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -232.165335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.165335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.165335 (E_RNA) where: Base-Base interactions energy: -153.326 where: short stacking energy: -70.232 Base-Backbone interact. energy: -0.121 local terms energy: -78.718827 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -22.936 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: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -209.256286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.256286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.256286 (E_RNA) where: Base-Base interactions energy: -149.772 where: short stacking energy: -62.821 Base-Backbone interact. energy: -0.347 local terms energy: -59.136691 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: 0.865 tors. eta vs tors. theta energy: -12.755 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: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -168.365022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.365022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.365022 (E_RNA) where: Base-Base interactions energy: -96.776 where: short stacking energy: -46.077 Base-Backbone interact. energy: 0.601 local terms energy: -72.190098 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -12.537 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: 176 Temperature: 1.200000 Total energy: -110.530037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.530037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.530037 (E_RNA) where: Base-Base interactions energy: -57.779 where: short stacking energy: -30.627 Base-Backbone interact. energy: 0.348 local terms energy: -53.098294 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: 0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -151.789880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.789880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.789880 (E_RNA) where: Base-Base interactions energy: -84.356 where: short stacking energy: -39.487 Base-Backbone interact. energy: -0.771 local terms energy: -66.662423 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -9.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -98.996597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.996597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.996597 (E_RNA) where: Base-Base interactions energy: -42.085 where: short stacking energy: -18.773 Base-Backbone interact. energy: -0.329 local terms energy: -56.581806 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -3.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -90.620116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.620116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.620116 (E_RNA) where: Base-Base interactions energy: -37.430 where: short stacking energy: -34.386 Base-Backbone interact. energy: -0.150 local terms energy: -53.040578 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -296.672401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.672401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.672401 (E_RNA) where: Base-Base interactions energy: -193.862 where: short stacking energy: -87.333 Base-Backbone interact. energy: -0.002 local terms energy: -102.808710 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -296.931325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.931325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.931325 (E_RNA) where: Base-Base interactions energy: -208.097 where: short stacking energy: -93.402 Base-Backbone interact. energy: -0.010 local terms energy: -88.824841 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -253.927293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.927293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.927293 (E_RNA) where: Base-Base interactions energy: -177.674 where: short stacking energy: -67.739 Base-Backbone interact. energy: -0.978 local terms energy: -75.274984 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -14.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -223.899704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.899704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.899704 (E_RNA) where: Base-Base interactions energy: -143.466 where: short stacking energy: -68.187 Base-Backbone interact. energy: -1.284 local terms energy: -79.149915 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -213.463389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.463389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.463389 (E_RNA) where: Base-Base interactions energy: -153.614 where: short stacking energy: -69.158 Base-Backbone interact. energy: -0.079 local terms energy: -59.770295 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -9.715 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -12.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -149.140418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.140418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.140418 (E_RNA) where: Base-Base interactions energy: -77.521 where: short stacking energy: -42.330 Base-Backbone interact. energy: -0.193 local terms energy: -71.425753 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -12.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -113.354570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.354570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.354570 (E_RNA) where: Base-Base interactions energy: -52.240 where: short stacking energy: -45.313 Base-Backbone interact. energy: -0.149 local terms energy: -60.965946 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -13.020 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: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -149.699730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.699730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.699730 (E_RNA) where: Base-Base interactions energy: -92.099 where: short stacking energy: -51.107 Base-Backbone interact. energy: -0.662 local terms energy: -56.938584 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -3.045 tors. eta vs tors. theta energy: -10.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -89.042004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.042004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.042004 (E_RNA) where: Base-Base interactions energy: -33.597 where: short stacking energy: -29.366 Base-Backbone interact. energy: -0.287 local terms energy: -55.157912 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -93.842097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.842097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.842097 (E_RNA) where: Base-Base interactions energy: -32.922 where: short stacking energy: -32.922 Base-Backbone interact. energy: 0.175 local terms energy: -61.094952 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -295.703838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.703838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.703838 (E_RNA) where: Base-Base interactions energy: -202.550 where: short stacking energy: -93.289 Base-Backbone interact. energy: -0.127 local terms energy: -93.026781 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -27.185 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: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -296.320271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.320271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.320271 (E_RNA) where: Base-Base interactions energy: -198.946 where: short stacking energy: -87.503 Base-Backbone interact. energy: -0.104 local terms energy: -97.269827 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -28.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -243.042425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.042425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.042425 (E_RNA) where: Base-Base interactions energy: -154.203 where: short stacking energy: -76.535 Base-Backbone interact. energy: -0.593 local terms energy: -88.245711 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -254.488294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.488294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.488294 (E_RNA) where: Base-Base interactions energy: -183.767 where: short stacking energy: -72.633 Base-Backbone interact. energy: -0.816 local terms energy: -69.905002 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -18.966 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: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -219.776786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.776786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.776786 (E_RNA) where: Base-Base interactions energy: -143.667 where: short stacking energy: -66.615 Base-Backbone interact. energy: -0.448 local terms energy: -75.661804 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -141.052265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.052265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.052265 (E_RNA) where: Base-Base interactions energy: -76.483 where: short stacking energy: -47.508 Base-Backbone interact. energy: -0.044 local terms energy: -64.525381 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -158.454969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.454969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.454969 (E_RNA) where: Base-Base interactions energy: -93.919 where: short stacking energy: -53.092 Base-Backbone interact. energy: -0.034 local terms energy: -64.501540 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -11.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -93.499281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.499281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.499281 (E_RNA) where: Base-Base interactions energy: -37.651 where: short stacking energy: -29.102 Base-Backbone interact. energy: 1.283 local terms energy: -57.131805 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -89.767716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.767716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.767716 (E_RNA) where: Base-Base interactions energy: -38.059 where: short stacking energy: -36.093 Base-Backbone interact. energy: -0.163 local terms energy: -51.545618 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -10.276 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -7.001 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: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -96.111403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.111403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.111403 (E_RNA) where: Base-Base interactions energy: -35.060 where: short stacking energy: -23.948 Base-Backbone interact. energy: 0.712 local terms energy: -61.763630 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: 3.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -284.977754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.977754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.977754 (E_RNA) where: Base-Base interactions energy: -194.142 where: short stacking energy: -79.864 Base-Backbone interact. energy: -0.069 local terms energy: -90.766800 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -293.020641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.020641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.020641 (E_RNA) where: Base-Base interactions energy: -198.144 where: short stacking energy: -88.186 Base-Backbone interact. energy: -0.023 local terms energy: -94.853194 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -231.677683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.677683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.677683 (E_RNA) where: Base-Base interactions energy: -143.241 where: short stacking energy: -73.927 Base-Backbone interact. energy: -0.036 local terms energy: -88.400839 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -241.829518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.829518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.829518 (E_RNA) where: Base-Base interactions energy: -161.446 where: short stacking energy: -76.007 Base-Backbone interact. energy: -0.097 local terms energy: -80.287281 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -22.484 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: 179 Temperature: 1.100000 Total energy: -204.929349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.929349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.929349 (E_RNA) where: Base-Base interactions energy: -133.591 where: short stacking energy: -61.549 Base-Backbone interact. energy: -0.309 local terms energy: -71.029976 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -169.186620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.186620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.186620 (E_RNA) where: Base-Base interactions energy: -93.521 where: short stacking energy: -46.395 Base-Backbone interact. energy: -0.269 local terms energy: -75.397159 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -104.920721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.920721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.920721 (E_RNA) where: Base-Base interactions energy: -33.541 where: short stacking energy: -33.245 Base-Backbone interact. energy: 0.145 local terms energy: -71.523983 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -8.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -92.437350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.437350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.437350 (E_RNA) where: Base-Base interactions energy: -26.814 where: short stacking energy: -26.412 Base-Backbone interact. energy: -0.104 local terms energy: -65.519804 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -102.063322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.063322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.063322 (E_RNA) where: Base-Base interactions energy: -44.414 where: short stacking energy: -44.414 Base-Backbone interact. energy: 0.159 local terms energy: -57.808943 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -4.289 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: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -88.067869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.067869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.067869 (E_RNA) where: Base-Base interactions energy: -38.086 where: short stacking energy: -17.836 Base-Backbone interact. energy: -0.374 local terms energy: -49.607673 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -4.750 tors. eta vs tors. theta energy: 7.085 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: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -300.787814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.787814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.787814 (E_RNA) where: Base-Base interactions energy: -207.851 where: short stacking energy: -93.718 Base-Backbone interact. energy: -0.016 local terms energy: -92.921107 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -298.058598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.058598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.058598 (E_RNA) where: Base-Base interactions energy: -199.717 where: short stacking energy: -88.988 Base-Backbone interact. energy: -0.022 local terms energy: -98.320335 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -24.983 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: 180 Temperature: 1.000000 Total energy: -256.935519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.935519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.935519 (E_RNA) where: Base-Base interactions energy: -176.262 where: short stacking energy: -67.729 Base-Backbone interact. energy: -0.154 local terms energy: -80.520110 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -228.572908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.572908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.572908 (E_RNA) where: Base-Base interactions energy: -146.816 where: short stacking energy: -74.031 Base-Backbone interact. energy: -0.053 local terms energy: -81.704232 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -214.147917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.147917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.147917 (E_RNA) where: Base-Base interactions energy: -130.097 where: short stacking energy: -57.518 Base-Backbone interact. energy: -0.065 local terms energy: -83.986675 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -12.702 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: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -164.639289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.639289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.639289 (E_RNA) where: Base-Base interactions energy: -97.434 where: short stacking energy: -47.420 Base-Backbone interact. energy: -0.478 local terms energy: -66.727907 where: bonds (distance) C4'-P energy: -8.583 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -12.567 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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -115.746003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.746003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.746003 (E_RNA) where: Base-Base interactions energy: -50.603 where: short stacking energy: -49.745 Base-Backbone interact. energy: -0.260 local terms energy: -64.883685 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -10.351 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -9.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -90.153691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.153691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.153691 (E_RNA) where: Base-Base interactions energy: -34.771 where: short stacking energy: -34.771 Base-Backbone interact. energy: -0.119 local terms energy: -55.264165 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -108.891170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.891170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.891170 (E_RNA) where: Base-Base interactions energy: -48.879 where: short stacking energy: -36.182 Base-Backbone interact. energy: -1.080 local terms energy: -58.932127 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -3.172 tors. eta vs tors. theta energy: -5.926 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: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -80.106930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.106930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.106930 (E_RNA) where: Base-Base interactions energy: -34.485 where: short stacking energy: -34.002 Base-Backbone interact. energy: 0.360 local terms energy: -45.981913 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -0.957 tors. eta vs tors. theta energy: -2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -301.154104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.154104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.154104 (E_RNA) where: Base-Base interactions energy: -196.770 where: short stacking energy: -89.630 Base-Backbone interact. energy: -0.612 local terms energy: -103.772139 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -296.677884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.677884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.677884 (E_RNA) where: Base-Base interactions energy: -193.826 where: short stacking energy: -92.253 Base-Backbone interact. energy: -0.169 local terms energy: -102.682713 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -239.573312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.573312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.573312 (E_RNA) where: Base-Base interactions energy: -163.559 where: short stacking energy: -70.667 Base-Backbone interact. energy: -0.207 local terms energy: -75.807196 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -227.492640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.492640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.492640 (E_RNA) where: Base-Base interactions energy: -145.887 where: short stacking energy: -74.522 Base-Backbone interact. energy: -0.934 local terms energy: -80.671605 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -211.211055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.211055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.211055 (E_RNA) where: Base-Base interactions energy: -149.992 where: short stacking energy: -67.176 Base-Backbone interact. energy: -1.430 local terms energy: -59.788546 where: bonds (distance) C4'-P energy: -9.829 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -14.048 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: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -174.562453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.562453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.562453 (E_RNA) where: Base-Base interactions energy: -102.201 where: short stacking energy: -51.601 Base-Backbone interact. energy: -0.003 local terms energy: -72.358542 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -7.920 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: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -115.161319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.161319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.161319 (E_RNA) where: Base-Base interactions energy: -51.617 where: short stacking energy: -45.996 Base-Backbone interact. energy: -0.413 local terms energy: -63.131798 where: bonds (distance) C4'-P energy: -9.041 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -104.212650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.212650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.212650 (E_RNA) where: Base-Base interactions energy: -49.510 where: short stacking energy: -28.070 Base-Backbone interact. energy: -0.165 local terms energy: -54.537896 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -11.720 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -93.216165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.216165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.216165 (E_RNA) where: Base-Base interactions energy: -35.141 where: short stacking energy: -34.832 Base-Backbone interact. energy: -0.170 local terms energy: -57.904614 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -8.021 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: 181 Temperature: 1.350000 Total energy: -88.683939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.683939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.683939 (E_RNA) where: Base-Base interactions energy: -32.256 where: short stacking energy: -32.256 Base-Backbone interact. energy: -0.315 local terms energy: -56.112894 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: 1.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -296.245955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.245955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.245955 (E_RNA) where: Base-Base interactions energy: -198.126 where: short stacking energy: -92.320 Base-Backbone interact. energy: -0.009 local terms energy: -98.110636 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -23.786 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: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -291.996979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.996979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.996979 (E_RNA) where: Base-Base interactions energy: -202.182 where: short stacking energy: -90.638 Base-Backbone interact. energy: -0.581 local terms energy: -89.233938 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -25.900 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: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -224.520969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.520969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.520969 (E_RNA) where: Base-Base interactions energy: -137.943 where: short stacking energy: -66.787 Base-Backbone interact. energy: -0.006 local terms energy: -86.572040 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -220.032261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.032261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.032261 (E_RNA) where: Base-Base interactions energy: -136.866 where: short stacking energy: -57.401 Base-Backbone interact. energy: -0.037 local terms energy: -83.130163 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -16.185 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: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -215.540953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.540953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.540953 (E_RNA) where: Base-Base interactions energy: -149.595 where: short stacking energy: -70.702 Base-Backbone interact. energy: -0.339 local terms energy: -65.606477 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -10.128 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -165.614785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.614785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.614785 (E_RNA) where: Base-Base interactions energy: -89.883 where: short stacking energy: -58.229 Base-Backbone interact. energy: -0.429 local terms energy: -75.303077 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -110.642987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.642987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.642987 (E_RNA) where: Base-Base interactions energy: -59.250 where: short stacking energy: -41.455 Base-Backbone interact. energy: -0.010 local terms energy: -51.382101 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -8.062 flat angles P-C4'-P energy: -1.944 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -138.388618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.388618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.388618 (E_RNA) where: Base-Base interactions energy: -71.046 where: short stacking energy: -51.779 Base-Backbone interact. energy: -0.187 local terms energy: -67.156311 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -8.639 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: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -93.645259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.645259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.645259 (E_RNA) where: Base-Base interactions energy: -46.212 where: short stacking energy: -39.957 Base-Backbone interact. energy: -0.336 local terms energy: -47.096516 where: bonds (distance) C4'-P energy: -8.061 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: 1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -89.573980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.573980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.573980 (E_RNA) where: Base-Base interactions energy: -37.061 where: short stacking energy: -37.061 Base-Backbone interact. energy: -0.096 local terms energy: -52.417026 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -4.221 tors. eta vs tors. theta energy: -5.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -296.039695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.039695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.039695 (E_RNA) where: Base-Base interactions energy: -200.911 where: short stacking energy: -93.471 Base-Backbone interact. energy: -0.126 local terms energy: -95.002857 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -26.273 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: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -294.403867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.403867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.403867 (E_RNA) where: Base-Base interactions energy: -197.925 where: short stacking energy: -88.129 Base-Backbone interact. energy: -1.391 local terms energy: -95.088259 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -229.210184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.210184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.210184 (E_RNA) where: Base-Base interactions energy: -142.875 where: short stacking energy: -71.660 Base-Backbone interact. energy: -0.914 local terms energy: -85.421821 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -223.681548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.681548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.681548 (E_RNA) where: Base-Base interactions energy: -146.902 where: short stacking energy: -65.000 Base-Backbone interact. energy: -0.700 local terms energy: -76.079063 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -17.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -193.456069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.456069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.456069 (E_RNA) where: Base-Base interactions energy: -119.477 where: short stacking energy: -52.512 Base-Backbone interact. energy: 0.104 local terms energy: -74.083203 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -168.783049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.783049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.783049 (E_RNA) where: Base-Base interactions energy: -96.304 where: short stacking energy: -61.759 Base-Backbone interact. energy: -0.056 local terms energy: -72.422857 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -128.012152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.012152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.012152 (E_RNA) where: Base-Base interactions energy: -64.773 where: short stacking energy: -29.544 Base-Backbone interact. energy: -1.023 local terms energy: -62.215588 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -3.268 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: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -92.851055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.851055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.851055 (E_RNA) where: Base-Base interactions energy: -29.559 where: short stacking energy: -29.559 Base-Backbone interact. energy: -0.319 local terms energy: -62.973396 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -3.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -97.554130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.554130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.554130 (E_RNA) where: Base-Base interactions energy: -50.833 where: short stacking energy: -21.765 Base-Backbone interact. energy: -0.217 local terms energy: -46.503942 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -9.379 flat angles C4'-P-C4' energy: -9.985 flat angles P-C4'-P energy: -3.851 tors. eta vs tors. theta energy: -6.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -93.502067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.502067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.502067 (E_RNA) where: Base-Base interactions energy: -37.608 where: short stacking energy: -35.802 Base-Backbone interact. energy: -0.193 local terms energy: -55.700531 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -5.418 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: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -293.266814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.266814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.266814 (E_RNA) where: Base-Base interactions energy: -202.027 where: short stacking energy: -91.460 Base-Backbone interact. energy: 0.098 local terms energy: -91.338165 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -279.439513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.439513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.439513 (E_RNA) where: Base-Base interactions energy: -185.279 where: short stacking energy: -87.871 Base-Backbone interact. energy: -0.001 local terms energy: -94.159852 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -12.998 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: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -225.026344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.026344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.026344 (E_RNA) where: Base-Base interactions energy: -152.984 where: short stacking energy: -70.492 Base-Backbone interact. energy: -0.505 local terms energy: -71.537494 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -12.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -219.895195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.895195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.895195 (E_RNA) where: Base-Base interactions energy: -147.850 where: short stacking energy: -68.024 Base-Backbone interact. energy: -0.052 local terms energy: -71.993368 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -178.735026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.735026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.735026 (E_RNA) where: Base-Base interactions energy: -107.422 where: short stacking energy: -53.289 Base-Backbone interact. energy: -0.203 local terms energy: -71.109411 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -10.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -218.515958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.515958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.515958 (E_RNA) where: Base-Base interactions energy: -148.958 where: short stacking energy: -65.634 Base-Backbone interact. energy: -0.092 local terms energy: -69.466210 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -3.068 tors. eta vs tors. theta energy: -13.448 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: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -108.875379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.875379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.875379 (E_RNA) where: Base-Base interactions energy: -37.937 where: short stacking energy: -38.237 Base-Backbone interact. energy: -0.256 local terms energy: -70.682479 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -3.752 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: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -136.778958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.778958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.778958 (E_RNA) where: Base-Base interactions energy: -80.824 where: short stacking energy: -41.987 Base-Backbone interact. energy: -0.438 local terms energy: -55.516932 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -94.983838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.983838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.983838 (E_RNA) where: Base-Base interactions energy: -30.226 where: short stacking energy: -23.198 Base-Backbone interact. energy: -0.410 local terms energy: -64.348137 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -8.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -83.960902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.960902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.960902 (E_RNA) where: Base-Base interactions energy: -32.650 where: short stacking energy: -27.814 Base-Backbone interact. energy: -0.960 local terms energy: -50.351075 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -10.589 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: 4.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -302.614245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.614245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.614245 (E_RNA) where: Base-Base interactions energy: -200.354 where: short stacking energy: -92.596 Base-Backbone interact. energy: 0.615 local terms energy: -102.874716 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -27.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -243.567388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.567388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.567388 (E_RNA) where: Base-Base interactions energy: -165.801 where: short stacking energy: -78.829 Base-Backbone interact. energy: -0.104 local terms energy: -77.661895 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -266.250661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.250661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.250661 (E_RNA) where: Base-Base interactions energy: -186.425 where: short stacking energy: -73.527 Base-Backbone interact. energy: -0.185 local terms energy: -79.640840 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -230.214148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.214148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.214148 (E_RNA) where: Base-Base interactions energy: -144.684 where: short stacking energy: -72.134 Base-Backbone interact. energy: 0.422 local terms energy: -85.952526 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -184.067524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.067524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.067524 (E_RNA) where: Base-Base interactions energy: -113.068 where: short stacking energy: -54.008 Base-Backbone interact. energy: 1.967 local terms energy: -72.966196 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -8.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -190.095010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.095010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.095010 (E_RNA) where: Base-Base interactions energy: -120.434 where: short stacking energy: -53.762 Base-Backbone interact. energy: -0.202 local terms energy: -69.458960 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -12.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -103.017402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.017402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.017402 (E_RNA) where: Base-Base interactions energy: -46.841 where: short stacking energy: -39.978 Base-Backbone interact. energy: -0.110 local terms energy: -56.066353 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -9.873 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -100.935611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.935611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.935611 (E_RNA) where: Base-Base interactions energy: -44.436 where: short stacking energy: -33.083 Base-Backbone interact. energy: -0.090 local terms energy: -56.410447 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -88.348888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.348888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.348888 (E_RNA) where: Base-Base interactions energy: -32.408 where: short stacking energy: -30.692 Base-Backbone interact. energy: -0.241 local terms energy: -55.700021 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -9.731 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -90.326967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.326967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.326967 (E_RNA) where: Base-Base interactions energy: -40.418 where: short stacking energy: -21.838 Base-Backbone interact. energy: -0.238 local terms energy: -49.670838 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: 2.224 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: 186 Temperature: 0.900000 Total energy: -301.234727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.234727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.234727 (E_RNA) where: Base-Base interactions energy: -199.455 where: short stacking energy: -90.835 Base-Backbone interact. energy: -0.007 local terms energy: -101.772346 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -27.128 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: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -240.297525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.297525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.297525 (E_RNA) where: Base-Base interactions energy: -154.463 where: short stacking energy: -68.420 Base-Backbone interact. energy: -0.185 local terms energy: -85.649964 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -233.905135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.905135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.905135 (E_RNA) where: Base-Base interactions energy: -146.562 where: short stacking energy: -74.410 Base-Backbone interact. energy: -1.988 local terms energy: -85.355272 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -5.752 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -287.773930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.773930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.773930 (E_RNA) where: Base-Base interactions energy: -200.186 where: short stacking energy: -85.062 Base-Backbone interact. energy: -0.007 local terms energy: -87.581328 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -207.541248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.541248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.541248 (E_RNA) where: Base-Base interactions energy: -135.845 where: short stacking energy: -60.724 Base-Backbone interact. energy: -0.288 local terms energy: -71.408102 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -162.515495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.515495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.515495 (E_RNA) where: Base-Base interactions energy: -90.498 where: short stacking energy: -46.693 Base-Backbone interact. energy: -0.173 local terms energy: -71.844575 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -10.499 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -11.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -101.347162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.347162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.347162 (E_RNA) where: Base-Base interactions energy: -36.875 where: short stacking energy: -24.161 Base-Backbone interact. energy: -1.423 local terms energy: -63.048605 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -1.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -98.877242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.877242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.877242 (E_RNA) where: Base-Base interactions energy: -32.965 where: short stacking energy: -31.159 Base-Backbone interact. energy: -0.232 local terms energy: -65.679803 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -90.727451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.727451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.727451 (E_RNA) where: Base-Base interactions energy: -33.813 where: short stacking energy: -33.813 Base-Backbone interact. energy: -0.114 local terms energy: -56.800683 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -3.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -100.014560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.014560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.014560 (E_RNA) where: Base-Base interactions energy: -45.997 where: short stacking energy: -45.997 Base-Backbone interact. energy: 1.631 local terms energy: -55.648144 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -10.799 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -6.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -299.222938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.222938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.222938 (E_RNA) where: Base-Base interactions energy: -205.887 where: short stacking energy: -96.697 Base-Backbone interact. energy: -0.004 local terms energy: -93.332616 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -27.015 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: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -238.995841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.995841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.995841 (E_RNA) where: Base-Base interactions energy: -158.480 where: short stacking energy: -71.884 Base-Backbone interact. energy: -0.084 local terms energy: -80.431745 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -18.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -234.526502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.526502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.526502 (E_RNA) where: Base-Base interactions energy: -153.782 where: short stacking energy: -71.448 Base-Backbone interact. energy: -0.229 local terms energy: -80.515533 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -276.428700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.428700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.428700 (E_RNA) where: Base-Base interactions energy: -194.400 where: short stacking energy: -82.311 Base-Backbone interact. energy: -0.198 local terms energy: -81.831557 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -191.752843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.752843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.752843 (E_RNA) where: Base-Base interactions energy: -119.086 where: short stacking energy: -45.604 Base-Backbone interact. energy: -0.288 local terms energy: -72.378870 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -12.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -119.125676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.125676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.125676 (E_RNA) where: Base-Base interactions energy: -53.738 where: short stacking energy: -47.464 Base-Backbone interact. energy: -0.447 local terms energy: -64.940178 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -5.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -119.446817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.446817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.446817 (E_RNA) where: Base-Base interactions energy: -56.181 where: short stacking energy: -37.589 Base-Backbone interact. energy: -0.616 local terms energy: -62.650249 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -102.194510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.194510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.194510 (E_RNA) where: Base-Base interactions energy: -56.293 where: short stacking energy: -40.065 Base-Backbone interact. energy: 0.009 local terms energy: -45.910568 where: bonds (distance) C4'-P energy: -8.798 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -98.773684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.773684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.773684 (E_RNA) where: Base-Base interactions energy: -36.080 where: short stacking energy: -36.080 Base-Backbone interact. energy: -0.095 local terms energy: -62.598265 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -5.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -93.294925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.294925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.294925 (E_RNA) where: Base-Base interactions energy: -48.964 where: short stacking energy: -35.109 Base-Backbone interact. energy: -0.388 local terms energy: -43.943271 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -6.742 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -297.939034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.939034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.939034 (E_RNA) where: Base-Base interactions energy: -200.833 where: short stacking energy: -92.283 Base-Backbone interact. energy: -0.294 local terms energy: -96.812575 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -231.319220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.319220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.319220 (E_RNA) where: Base-Base interactions energy: -163.038 where: short stacking energy: -79.371 Base-Backbone interact. energy: -0.156 local terms energy: -68.124982 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -275.220507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.220507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.220507 (E_RNA) where: Base-Base interactions energy: -175.446 where: short stacking energy: -78.988 Base-Backbone interact. energy: -0.003 local terms energy: -99.771055 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -27.211 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: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -220.331866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.331866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.331866 (E_RNA) where: Base-Base interactions energy: -153.887 where: short stacking energy: -71.716 Base-Backbone interact. energy: -0.143 local terms energy: -66.302068 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -13.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -216.645094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.645094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.645094 (E_RNA) where: Base-Base interactions energy: -143.178 where: short stacking energy: -61.360 Base-Backbone interact. energy: -0.080 local terms energy: -73.386669 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -132.047538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.047538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.047538 (E_RNA) where: Base-Base interactions energy: -65.443 where: short stacking energy: -41.018 Base-Backbone interact. energy: -0.184 local terms energy: -66.420606 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -11.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -132.788097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.788097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.788097 (E_RNA) where: Base-Base interactions energy: -71.087 where: short stacking energy: -46.969 Base-Backbone interact. energy: -0.323 local terms energy: -61.378558 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -8.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -122.342201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.342201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.342201 (E_RNA) where: Base-Base interactions energy: -59.320 where: short stacking energy: -41.761 Base-Backbone interact. energy: -0.171 local terms energy: -62.851214 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -5.477 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: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -94.735175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.735175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.735175 (E_RNA) where: Base-Base interactions energy: -31.541 where: short stacking energy: -31.337 Base-Backbone interact. energy: -0.344 local terms energy: -62.850016 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -99.139503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.139503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.139503 (E_RNA) where: Base-Base interactions energy: -29.805 where: short stacking energy: -29.805 Base-Backbone interact. energy: 0.141 local terms energy: -69.475465 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -12.156 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: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -302.880692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.880692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.880692 (E_RNA) where: Base-Base interactions energy: -203.974 where: short stacking energy: -92.160 Base-Backbone interact. energy: -0.231 local terms energy: -98.675685 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -285.156234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.156234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.156234 (E_RNA) where: Base-Base interactions energy: -193.366 where: short stacking energy: -78.499 Base-Backbone interact. energy: -0.039 local terms energy: -91.751152 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -24.484 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: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -225.466219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.466219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.466219 (E_RNA) where: Base-Base interactions energy: -148.311 where: short stacking energy: -71.195 Base-Backbone interact. energy: -0.286 local terms energy: -76.869164 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -18.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -211.701278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.701278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.701278 (E_RNA) where: Base-Base interactions energy: -141.016 where: short stacking energy: -66.849 Base-Backbone interact. energy: -0.030 local terms energy: -70.655332 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -11.187 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -216.992716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.992716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.992716 (E_RNA) where: Base-Base interactions energy: -134.108 where: short stacking energy: -59.802 Base-Backbone interact. energy: -1.170 local terms energy: -81.714429 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -14.973 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: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -107.821779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.821779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.821779 (E_RNA) where: Base-Base interactions energy: -47.058 where: short stacking energy: -43.040 Base-Backbone interact. energy: -0.456 local terms energy: -60.307791 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -109.977184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.977184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.977184 (E_RNA) where: Base-Base interactions energy: -52.024 where: short stacking energy: -33.433 Base-Backbone interact. energy: -0.107 local terms energy: -57.846314 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -106.521050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.521050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.521050 (E_RNA) where: Base-Base interactions energy: -42.454 where: short stacking energy: -25.952 Base-Backbone interact. energy: -0.232 local terms energy: -63.835533 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -92.566595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.566595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.566595 (E_RNA) where: Base-Base interactions energy: -44.269 where: short stacking energy: -30.944 Base-Backbone interact. energy: -0.162 local terms energy: -48.135860 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -1.011 tors. eta vs tors. theta energy: 1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -100.926287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.926287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.926287 (E_RNA) where: Base-Base interactions energy: -39.949 where: short stacking energy: -38.632 Base-Backbone interact. energy: -0.037 local terms energy: -60.940594 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -10.153 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -297.753871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.753871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.753871 (E_RNA) where: Base-Base interactions energy: -205.891 where: short stacking energy: -83.370 Base-Backbone interact. energy: -0.014 local terms energy: -91.848962 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -23.052 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: 190 Temperature: 0.950000 Total energy: -297.012648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.012648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.012648 (E_RNA) where: Base-Base interactions energy: -204.694 where: short stacking energy: -95.918 Base-Backbone interact. energy: -0.604 local terms energy: -91.715157 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -26.511 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: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -224.211220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.211220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.211220 (E_RNA) where: Base-Base interactions energy: -138.154 where: short stacking energy: -70.532 Base-Backbone interact. energy: -0.540 local terms energy: -85.517259 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -22.480 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: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -227.393447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.393447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.393447 (E_RNA) where: Base-Base interactions energy: -142.912 where: short stacking energy: -70.732 Base-Backbone interact. energy: -1.027 local terms energy: -83.454236 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -203.875652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.875652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.875652 (E_RNA) where: Base-Base interactions energy: -137.329 where: short stacking energy: -53.085 Base-Backbone interact. energy: -0.203 local terms energy: -66.342954 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -11.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -131.192861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.192861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.192861 (E_RNA) where: Base-Base interactions energy: -58.342 where: short stacking energy: -42.879 Base-Backbone interact. energy: -0.083 local terms energy: -72.768309 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -12.144 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: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -129.345608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.345608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.345608 (E_RNA) where: Base-Base interactions energy: -62.025 where: short stacking energy: -51.026 Base-Backbone interact. energy: -0.256 local terms energy: -67.064815 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -7.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -96.914726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.914726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.914726 (E_RNA) where: Base-Base interactions energy: -37.986 where: short stacking energy: -25.849 Base-Backbone interact. energy: -0.201 local terms energy: -58.727421 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -92.374416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.374416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.374416 (E_RNA) where: Base-Base interactions energy: -38.665 where: short stacking energy: -32.557 Base-Backbone interact. energy: -0.215 local terms energy: -53.494270 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -87.722191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.722191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.722191 (E_RNA) where: Base-Base interactions energy: -23.785 where: short stacking energy: -22.819 Base-Backbone interact. energy: -0.187 local terms energy: -63.749746 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -298.749758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.749758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.749758 (E_RNA) where: Base-Base interactions energy: -206.505 where: short stacking energy: -77.943 Base-Backbone interact. energy: -0.523 local terms energy: -91.721347 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -294.107548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.107548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.107548 (E_RNA) where: Base-Base interactions energy: -198.651 where: short stacking energy: -89.142 Base-Backbone interact. energy: -0.000 local terms energy: -95.456323 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -223.113074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.113074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.113074 (E_RNA) where: Base-Base interactions energy: -140.929 where: short stacking energy: -70.817 Base-Backbone interact. energy: -1.209 local terms energy: -80.974545 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -218.304114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.304114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.304114 (E_RNA) where: Base-Base interactions energy: -149.917 where: short stacking energy: -61.813 Base-Backbone interact. energy: -1.366 local terms energy: -67.021408 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -9.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -215.201406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.201406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.201406 (E_RNA) where: Base-Base interactions energy: -132.988 where: short stacking energy: -71.749 Base-Backbone interact. energy: 0.799 local terms energy: -83.012649 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -21.950 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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -121.210273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.210273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.210273 (E_RNA) where: Base-Base interactions energy: -63.461 where: short stacking energy: -40.800 Base-Backbone interact. energy: -0.409 local terms energy: -57.339770 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -143.116735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.116735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.116735 (E_RNA) where: Base-Base interactions energy: -72.997 where: short stacking energy: -54.055 Base-Backbone interact. energy: -0.171 local terms energy: -69.948906 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -17.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -94.247786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.247786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.247786 (E_RNA) where: Base-Base interactions energy: -30.112 where: short stacking energy: -30.112 Base-Backbone interact. energy: -0.449 local terms energy: -63.686262 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -87.342810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.342810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.342810 (E_RNA) where: Base-Base interactions energy: -42.892 where: short stacking energy: -37.034 Base-Backbone interact. energy: -0.469 local terms energy: -43.982071 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -9.944 flat angles P-C4'-P energy: 0.985 tors. eta vs tors. theta energy: 1.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -91.936152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.936152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.936152 (E_RNA) where: Base-Base interactions energy: -41.604 where: short stacking energy: -31.475 Base-Backbone interact. energy: 0.651 local terms energy: -50.983404 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -11.562 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: 2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -293.937434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.937434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.937434 (E_RNA) where: Base-Base interactions energy: -198.535 where: short stacking energy: -91.227 Base-Backbone interact. energy: -0.010 local terms energy: -95.391886 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -298.385572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.385572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.385572 (E_RNA) where: Base-Base interactions energy: -206.093 where: short stacking energy: -75.886 Base-Backbone interact. energy: -0.049 local terms energy: -92.243596 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -216.071960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.071960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.071960 (E_RNA) where: Base-Base interactions energy: -135.343 where: short stacking energy: -63.872 Base-Backbone interact. energy: -0.332 local terms energy: -80.396844 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -14.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -217.324146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.324146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.324146 (E_RNA) where: Base-Base interactions energy: -139.900 where: short stacking energy: -72.169 Base-Backbone interact. energy: -0.364 local terms energy: -77.060847 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -219.434816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.434816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.434816 (E_RNA) where: Base-Base interactions energy: -144.174 where: short stacking energy: -71.517 Base-Backbone interact. energy: -0.224 local terms energy: -75.036463 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -103.708465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.708465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.708465 (E_RNA) where: Base-Base interactions energy: -48.238 where: short stacking energy: -35.596 Base-Backbone interact. energy: -0.858 local terms energy: -54.611912 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -3.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -104.959399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.959399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.959399 (E_RNA) where: Base-Base interactions energy: -38.498 where: short stacking energy: -38.440 Base-Backbone interact. energy: -0.658 local terms energy: -65.803236 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -9.505 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -117.320127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.320127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.320127 (E_RNA) where: Base-Base interactions energy: -68.204 where: short stacking energy: -43.079 Base-Backbone interact. energy: 2.867 local terms energy: -51.983078 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -0.921 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: 192 Temperature: 1.300000 Total energy: -112.394718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.394718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.394718 (E_RNA) where: Base-Base interactions energy: -57.391 where: short stacking energy: -35.897 Base-Backbone interact. energy: -0.187 local terms energy: -54.816201 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -78.531119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.531119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.531119 (E_RNA) where: Base-Base interactions energy: -34.890 where: short stacking energy: -34.771 Base-Backbone interact. energy: 0.382 local terms energy: -44.022696 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -3.759 tors. eta vs tors. theta energy: 2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -293.763318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.763318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.763318 (E_RNA) where: Base-Base interactions energy: -202.408 where: short stacking energy: -95.851 Base-Backbone interact. energy: -0.173 local terms energy: -91.181467 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -290.930586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.930586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.930586 (E_RNA) where: Base-Base interactions energy: -205.652 where: short stacking energy: -77.850 Base-Backbone interact. energy: 0.360 local terms energy: -85.638505 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -233.843458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.843458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.843458 (E_RNA) where: Base-Base interactions energy: -154.362 where: short stacking energy: -83.036 Base-Backbone interact. energy: -0.104 local terms energy: -79.377951 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -23.144 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: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -231.636522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.636522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.636522 (E_RNA) where: Base-Base interactions energy: -154.251 where: short stacking energy: -74.814 Base-Backbone interact. energy: 0.056 local terms energy: -77.441172 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -20.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -206.630540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.630540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.630540 (E_RNA) where: Base-Base interactions energy: -128.498 where: short stacking energy: -67.849 Base-Backbone interact. energy: -0.023 local terms energy: -78.108825 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -18.791 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: 193 Temperature: 1.150000 Total energy: -111.334659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.334659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.334659 (E_RNA) where: Base-Base interactions energy: -49.549 where: short stacking energy: -49.715 Base-Backbone interact. energy: -0.189 local terms energy: -61.596455 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -13.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -113.340476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.340476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.340476 (E_RNA) where: Base-Base interactions energy: -48.070 where: short stacking energy: -40.842 Base-Backbone interact. energy: -0.119 local terms energy: -65.151561 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -10.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -114.646528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.646528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.646528 (E_RNA) where: Base-Base interactions energy: -51.403 where: short stacking energy: -35.166 Base-Backbone interact. energy: -2.377 local terms energy: -60.866999 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -6.743 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: 193 Temperature: 1.300000 Total energy: -91.068352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.068352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.068352 (E_RNA) where: Base-Base interactions energy: -34.014 where: short stacking energy: -33.254 Base-Backbone interact. energy: -0.072 local terms energy: -56.982910 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -3.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -87.043245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.043245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.043245 (E_RNA) where: Base-Base interactions energy: -35.055 where: short stacking energy: -23.887 Base-Backbone interact. energy: 0.318 local terms energy: -52.307069 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -299.019586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.019586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.019586 (E_RNA) where: Base-Base interactions energy: -206.303 where: short stacking energy: -95.596 Base-Backbone interact. energy: -0.151 local terms energy: -92.565419 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -25.730 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: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -294.019731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.019731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.019731 (E_RNA) where: Base-Base interactions energy: -202.902 where: short stacking energy: -78.915 Base-Backbone interact. energy: 0.712 local terms energy: -91.829605 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -21.745 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: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -231.270266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.270266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.270266 (E_RNA) where: Base-Base interactions energy: -144.019 where: short stacking energy: -73.081 Base-Backbone interact. energy: -0.430 local terms energy: -86.820638 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -215.994404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.994404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.994404 (E_RNA) where: Base-Base interactions energy: -133.222 where: short stacking energy: -65.293 Base-Backbone interact. energy: -0.569 local terms energy: -82.204041 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -16.093 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: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -194.615375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.615375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.615375 (E_RNA) where: Base-Base interactions energy: -125.468 where: short stacking energy: -56.380 Base-Backbone interact. energy: -0.866 local terms energy: -68.281745 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -9.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -139.739104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.739104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.739104 (E_RNA) where: Base-Base interactions energy: -76.472 where: short stacking energy: -55.686 Base-Backbone interact. energy: -0.079 local terms energy: -63.188196 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -9.495 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -9.297 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: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -136.706016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.706016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.706016 (E_RNA) where: Base-Base interactions energy: -72.310 where: short stacking energy: -48.278 Base-Backbone interact. energy: -0.209 local terms energy: -64.187582 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -6.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -101.600818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.600818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.600818 (E_RNA) where: Base-Base interactions energy: -37.410 where: short stacking energy: -31.803 Base-Backbone interact. energy: -0.078 local terms energy: -64.112363 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -98.704202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.704202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.704202 (E_RNA) where: Base-Base interactions energy: -37.090 where: short stacking energy: -36.525 Base-Backbone interact. energy: -0.239 local terms energy: -61.375947 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -95.047870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.047870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.047870 (E_RNA) where: Base-Base interactions energy: -34.948 where: short stacking energy: -25.532 Base-Backbone interact. energy: -1.137 local terms energy: -58.962287 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -296.411129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.411129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.411129 (E_RNA) where: Base-Base interactions energy: -197.197 where: short stacking energy: -92.708 Base-Backbone interact. energy: -2.408 local terms energy: -96.806730 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -29.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -293.317197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.317197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.317197 (E_RNA) where: Base-Base interactions energy: -203.944 where: short stacking energy: -78.484 Base-Backbone interact. energy: -0.818 local terms energy: -88.555390 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -18.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -232.444673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.444673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.444673 (E_RNA) where: Base-Base interactions energy: -143.773 where: short stacking energy: -70.199 Base-Backbone interact. energy: -0.896 local terms energy: -87.775830 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -212.427381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.427381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.427381 (E_RNA) where: Base-Base interactions energy: -127.576 where: short stacking energy: -59.883 Base-Backbone interact. energy: -0.027 local terms energy: -84.824148 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -18.301 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: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -228.235127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.235127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.235127 (E_RNA) where: Base-Base interactions energy: -155.504 where: short stacking energy: -67.939 Base-Backbone interact. energy: 0.435 local terms energy: -73.166392 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -14.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -139.431143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.431143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.431143 (E_RNA) where: Base-Base interactions energy: -84.714 where: short stacking energy: -41.560 Base-Backbone interact. energy: 0.189 local terms energy: -54.906874 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: 0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -102.754406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.754406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.754406 (E_RNA) where: Base-Base interactions energy: -57.139 where: short stacking energy: -29.801 Base-Backbone interact. energy: 0.164 local terms energy: -45.779825 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: 5.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -95.343580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.343580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.343580 (E_RNA) where: Base-Base interactions energy: -30.320 where: short stacking energy: -24.589 Base-Backbone interact. energy: -0.007 local terms energy: -65.016511 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -89.958660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.958660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.958660 (E_RNA) where: Base-Base interactions energy: -35.268 where: short stacking energy: -35.268 Base-Backbone interact. energy: 1.621 local terms energy: -56.311177 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: 0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -91.175689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.175689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.175689 (E_RNA) where: Base-Base interactions energy: -36.650 where: short stacking energy: -36.650 Base-Backbone interact. energy: 0.522 local terms energy: -55.047980 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -8.402 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -293.146782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.146782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.146782 (E_RNA) where: Base-Base interactions energy: -202.229 where: short stacking energy: -92.400 Base-Backbone interact. energy: -0.002 local terms energy: -90.914997 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -287.121528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.121528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.121528 (E_RNA) where: Base-Base interactions energy: -195.201 where: short stacking energy: -91.424 Base-Backbone interact. energy: -0.811 local terms energy: -91.109833 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -238.686449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.686449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.686449 (E_RNA) where: Base-Base interactions energy: -151.948 where: short stacking energy: -72.528 Base-Backbone interact. energy: -0.110 local terms energy: -86.628878 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -209.591483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.591483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.591483 (E_RNA) where: Base-Base interactions energy: -132.590 where: short stacking energy: -60.597 Base-Backbone interact. energy: -0.872 local terms energy: -76.129091 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -15.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -212.514533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.514533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.514533 (E_RNA) where: Base-Base interactions energy: -143.959 where: short stacking energy: -57.931 Base-Backbone interact. energy: -1.755 local terms energy: -66.801012 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -10.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -153.741688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.741688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.741688 (E_RNA) where: Base-Base interactions energy: -87.004 where: short stacking energy: -52.265 Base-Backbone interact. energy: 0.004 local terms energy: -66.742205 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -112.932992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.932992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.932992 (E_RNA) where: Base-Base interactions energy: -49.076 where: short stacking energy: -32.082 Base-Backbone interact. energy: 1.067 local terms energy: -64.924010 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -95.578030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.578030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.578030 (E_RNA) where: Base-Base interactions energy: -33.748 where: short stacking energy: -33.167 Base-Backbone interact. energy: -0.243 local terms energy: -61.586907 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -11.206 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -119.225067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.225067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.225067 (E_RNA) where: Base-Base interactions energy: -60.303 where: short stacking energy: -53.076 Base-Backbone interact. energy: 1.027 local terms energy: -59.949257 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -10.234 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -11.211 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: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -91.870104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.870104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.870104 (E_RNA) where: Base-Base interactions energy: -36.622 where: short stacking energy: -36.622 Base-Backbone interact. energy: -0.297 local terms energy: -54.951075 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -0.343 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: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -297.143557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.143557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.143557 (E_RNA) where: Base-Base interactions energy: -211.034 where: short stacking energy: -87.556 Base-Backbone interact. energy: -0.444 local terms energy: -85.665256 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -10.591 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -288.104290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.104290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.104290 (E_RNA) where: Base-Base interactions energy: -195.768 where: short stacking energy: -86.112 Base-Backbone interact. energy: -0.004 local terms energy: -92.332038 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -234.207232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.207232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.207232 (E_RNA) where: Base-Base interactions energy: -150.123 where: short stacking energy: -78.696 Base-Backbone interact. energy: -0.932 local terms energy: -83.152258 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -214.659842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.659842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.659842 (E_RNA) where: Base-Base interactions energy: -137.264 where: short stacking energy: -61.392 Base-Backbone interact. energy: 0.346 local terms energy: -77.741757 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -12.015 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: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -221.180455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.180455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.180455 (E_RNA) where: Base-Base interactions energy: -150.283 where: short stacking energy: -59.213 Base-Backbone interact. energy: -0.192 local terms energy: -70.705791 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -13.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -153.703202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.703202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.703202 (E_RNA) where: Base-Base interactions energy: -86.099 where: short stacking energy: -47.466 Base-Backbone interact. energy: -0.330 local terms energy: -67.274519 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -117.429027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.429027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.429027 (E_RNA) where: Base-Base interactions energy: -59.784 where: short stacking energy: -38.860 Base-Backbone interact. energy: -0.120 local terms energy: -57.524676 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -100.674441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.674441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.674441 (E_RNA) where: Base-Base interactions energy: -42.395 where: short stacking energy: -35.901 Base-Backbone interact. energy: 1.160 local terms energy: -59.438692 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -83.098382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.098382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.098382 (E_RNA) where: Base-Base interactions energy: -35.087 where: short stacking energy: -31.348 Base-Backbone interact. energy: -0.271 local terms energy: -47.740551 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -11.280 flat angles C4'-P-C4' energy: -10.057 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: 0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -87.095059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.095059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.095059 (E_RNA) where: Base-Base interactions energy: -30.788 where: short stacking energy: -25.321 Base-Backbone interact. energy: 0.127 local terms energy: -56.433909 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: 2.335 tors. eta vs tors. theta energy: 1.071 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: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -297.410008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.410008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.410008 (E_RNA) where: Base-Base interactions energy: -204.107 where: short stacking energy: -85.053 Base-Backbone interact. energy: -0.426 local terms energy: -92.876879 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -26.333 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: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -293.915746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.915746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.915746 (E_RNA) where: Base-Base interactions energy: -193.693 where: short stacking energy: -85.310 Base-Backbone interact. energy: 0.224 local terms energy: -100.447000 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -228.971004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.971004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.971004 (E_RNA) where: Base-Base interactions energy: -144.204 where: short stacking energy: -64.522 Base-Backbone interact. energy: 0.845 local terms energy: -85.611608 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -16.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -221.251086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.251086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.251086 (E_RNA) where: Base-Base interactions energy: -136.080 where: short stacking energy: -70.784 Base-Backbone interact. energy: -0.626 local terms energy: -84.544894 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -216.500964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.500964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.500964 (E_RNA) where: Base-Base interactions energy: -141.042 where: short stacking energy: -75.048 Base-Backbone interact. energy: -0.463 local terms energy: -74.996423 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -19.571 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: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -148.655324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.655324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.655324 (E_RNA) where: Base-Base interactions energy: -85.543 where: short stacking energy: -33.558 Base-Backbone interact. energy: 0.232 local terms energy: -63.344460 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -8.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -114.675488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.675488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.675488 (E_RNA) where: Base-Base interactions energy: -59.314 where: short stacking energy: -37.582 Base-Backbone interact. energy: -0.245 local terms energy: -55.116006 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -1.161 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: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -105.486941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.486941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.486941 (E_RNA) where: Base-Base interactions energy: -47.994 where: short stacking energy: -47.994 Base-Backbone interact. energy: -0.116 local terms energy: -57.377228 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -4.216 tors. eta vs tors. theta energy: -1.699 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: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -117.562550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.562550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.562550 (E_RNA) where: Base-Base interactions energy: -60.314 where: short stacking energy: -29.332 Base-Backbone interact. energy: -0.295 local terms energy: -56.954153 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: 1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -76.619069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.619069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.619069 (E_RNA) where: Base-Base interactions energy: -30.433 where: short stacking energy: -24.048 Base-Backbone interact. energy: -0.111 local terms energy: -46.075025 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -10.658 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: 1.977 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: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -295.270006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.270006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.270006 (E_RNA) where: Base-Base interactions energy: -205.590 where: short stacking energy: -85.371 Base-Backbone interact. energy: -0.173 local terms energy: -89.507584 where: bonds (distance) C4'-P energy: -11.566 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -25.860 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: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -287.519257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.519257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.519257 (E_RNA) where: Base-Base interactions energy: -193.160 where: short stacking energy: -89.267 Base-Backbone interact. energy: -0.005 local terms energy: -94.353692 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -235.990504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.990504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.990504 (E_RNA) where: Base-Base interactions energy: -162.159 where: short stacking energy: -58.552 Base-Backbone interact. energy: -0.976 local terms energy: -72.855536 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -234.638759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.638759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.638759 (E_RNA) where: Base-Base interactions energy: -148.616 where: short stacking energy: -68.486 Base-Backbone interact. energy: -0.134 local terms energy: -85.888858 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -206.201139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.201139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.201139 (E_RNA) where: Base-Base interactions energy: -126.729 where: short stacking energy: -63.085 Base-Backbone interact. energy: -0.132 local terms energy: -79.340369 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -15.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -136.740071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.740071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.740071 (E_RNA) where: Base-Base interactions energy: -73.329 where: short stacking energy: -43.811 Base-Backbone interact. energy: -0.191 local terms energy: -63.220315 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -2.538 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: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -150.244872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.244872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.244872 (E_RNA) where: Base-Base interactions energy: -91.810 where: short stacking energy: -42.783 Base-Backbone interact. energy: -1.346 local terms energy: -57.088706 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -7.396 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -108.536620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.536620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.536620 (E_RNA) where: Base-Base interactions energy: -45.102 where: short stacking energy: -33.857 Base-Backbone interact. energy: 0.312 local terms energy: -63.746371 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -173.878183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.878183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.878183 (E_RNA) where: Base-Base interactions energy: -104.969 where: short stacking energy: -47.702 Base-Backbone interact. energy: -0.734 local terms energy: -68.175941 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -12.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -85.965017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.965017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.965017 (E_RNA) where: Base-Base interactions energy: -27.779 where: short stacking energy: -27.879 Base-Backbone interact. energy: -0.275 local terms energy: -57.911342 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -297.506910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.506910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.506910 (E_RNA) where: Base-Base interactions energy: -205.884 where: short stacking energy: -83.828 Base-Backbone interact. energy: -0.353 local terms energy: -91.269428 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -297.463004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.463004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.463004 (E_RNA) where: Base-Base interactions energy: -202.432 where: short stacking energy: -90.662 Base-Backbone interact. energy: -0.013 local terms energy: -95.018142 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -26.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -228.423247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.423247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.423247 (E_RNA) where: Base-Base interactions energy: -147.517 where: short stacking energy: -62.595 Base-Backbone interact. energy: 0.275 local terms energy: -81.181256 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -253.089619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.089619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.089619 (E_RNA) where: Base-Base interactions energy: -167.043 where: short stacking energy: -73.857 Base-Backbone interact. energy: -0.341 local terms energy: -85.705378 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -204.704567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.704567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.704567 (E_RNA) where: Base-Base interactions energy: -132.574 where: short stacking energy: -65.787 Base-Backbone interact. energy: -0.989 local terms energy: -71.142489 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -127.174582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.174582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.174582 (E_RNA) where: Base-Base interactions energy: -69.916 where: short stacking energy: -48.697 Base-Backbone interact. energy: -0.061 local terms energy: -57.196696 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -6.401 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: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -102.230924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.230924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.230924 (E_RNA) where: Base-Base interactions energy: -42.199 where: short stacking energy: -39.158 Base-Backbone interact. energy: -0.123 local terms energy: -59.908577 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -4.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -150.124107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.124107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.124107 (E_RNA) where: Base-Base interactions energy: -92.197 where: short stacking energy: -57.126 Base-Backbone interact. energy: -0.689 local terms energy: -57.238430 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -8.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -131.032690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.032690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.032690 (E_RNA) where: Base-Base interactions energy: -78.535 where: short stacking energy: -43.789 Base-Backbone interact. energy: -0.135 local terms energy: -52.362641 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: -3.978 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: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -84.832909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.832909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.832909 (E_RNA) where: Base-Base interactions energy: -34.132 where: short stacking energy: -34.132 Base-Backbone interact. energy: -0.786 local terms energy: -49.915013 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -3.885 tors. eta vs tors. theta energy: 5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -292.985357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.985357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.985357 (E_RNA) where: Base-Base interactions energy: -205.691 where: short stacking energy: -94.861 Base-Backbone interact. energy: 0.774 local terms energy: -88.068596 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -292.283227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.283227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.283227 (E_RNA) where: Base-Base interactions energy: -204.867 where: short stacking energy: -89.777 Base-Backbone interact. energy: -0.088 local terms energy: -87.327993 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -28.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -230.708569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.708569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.708569 (E_RNA) where: Base-Base interactions energy: -149.477 where: short stacking energy: -67.047 Base-Backbone interact. energy: -0.086 local terms energy: -81.145917 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -256.364397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.364397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.364397 (E_RNA) where: Base-Base interactions energy: -167.849 where: short stacking energy: -69.630 Base-Backbone interact. energy: -0.857 local terms energy: -87.659047 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -22.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -203.291918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.291918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.291918 (E_RNA) where: Base-Base interactions energy: -127.422 where: short stacking energy: -55.489 Base-Backbone interact. energy: -0.674 local terms energy: -75.195653 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -14.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -109.157101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.157101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.157101 (E_RNA) where: Base-Base interactions energy: -57.285 where: short stacking energy: -37.008 Base-Backbone interact. energy: -1.047 local terms energy: -50.825364 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: 0.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -113.279216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.279216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.279216 (E_RNA) where: Base-Base interactions energy: -50.712 where: short stacking energy: -33.273 Base-Backbone interact. energy: 1.865 local terms energy: -64.432877 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -148.967591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.967591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.967591 (E_RNA) where: Base-Base interactions energy: -77.583 where: short stacking energy: -50.941 Base-Backbone interact. energy: 2.113 local terms energy: -73.497683 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -11.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -107.091147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.091147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.091147 (E_RNA) where: Base-Base interactions energy: -58.582 where: short stacking energy: -27.007 Base-Backbone interact. energy: -0.923 local terms energy: -47.585494 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -7.803 flat angles P-C4'-P energy: -5.373 tors. eta vs tors. theta energy: 0.785 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: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -85.819831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.819831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.819831 (E_RNA) where: Base-Base interactions energy: -30.673 where: short stacking energy: -25.355 Base-Backbone interact. energy: 2.662 local terms energy: -57.808462 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: 3.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -301.125886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.125886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.125886 (E_RNA) where: Base-Base interactions energy: -207.721 where: short stacking energy: -88.709 Base-Backbone interact. energy: -0.373 local terms energy: -93.032428 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -299.286940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.286940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.286940 (E_RNA) where: Base-Base interactions energy: -205.569 where: short stacking energy: -96.620 Base-Backbone interact. energy: -0.002 local terms energy: -93.715023 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -257.353525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.353525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.353525 (E_RNA) where: Base-Base interactions energy: -173.372 where: short stacking energy: -76.703 Base-Backbone interact. energy: -1.578 local terms energy: -82.404305 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -22.510 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: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -228.110684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.110684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.110684 (E_RNA) where: Base-Base interactions energy: -152.324 where: short stacking energy: -67.107 Base-Backbone interact. energy: -0.073 local terms energy: -75.713328 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -14.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -208.726162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.726162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.726162 (E_RNA) where: Base-Base interactions energy: -137.330 where: short stacking energy: -62.743 Base-Backbone interact. energy: -0.341 local terms energy: -71.055071 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -16.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -112.624412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.624412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.624412 (E_RNA) where: Base-Base interactions energy: -45.291 where: short stacking energy: -35.122 Base-Backbone interact. energy: -1.025 local terms energy: -66.307612 where: bonds (distance) C4'-P energy: -10.448 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -5.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -193.041683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.041683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.041683 (E_RNA) where: Base-Base interactions energy: -109.599 where: short stacking energy: -53.588 Base-Backbone interact. energy: -0.155 local terms energy: -83.287816 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -99.379637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.379637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.379637 (E_RNA) where: Base-Base interactions energy: -49.535 where: short stacking energy: -41.033 Base-Backbone interact. energy: 0.384 local terms energy: -50.228438 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: 0.639 tors. eta vs tors. theta energy: -5.705 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: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -108.618524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.618524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.618524 (E_RNA) where: Base-Base interactions energy: -54.947 where: short stacking energy: -31.534 Base-Backbone interact. energy: 0.197 local terms energy: -53.868126 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -86.942099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.942099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.942099 (E_RNA) where: Base-Base interactions energy: -22.974 where: short stacking energy: -22.529 Base-Backbone interact. energy: -0.916 local terms energy: -63.051829 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -0.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -296.497321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.497321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.497321 (E_RNA) where: Base-Base interactions energy: -207.699 where: short stacking energy: -90.472 Base-Backbone interact. energy: -0.094 local terms energy: -88.704209 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -292.538240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.538240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.538240 (E_RNA) where: Base-Base interactions energy: -192.598 where: short stacking energy: -85.416 Base-Backbone interact. energy: -0.000 local terms energy: -99.939961 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -257.918338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.918338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.918338 (E_RNA) where: Base-Base interactions energy: -175.153 where: short stacking energy: -73.972 Base-Backbone interact. energy: -0.494 local terms energy: -82.271283 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -223.959850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.959850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.959850 (E_RNA) where: Base-Base interactions energy: -136.791 where: short stacking energy: -66.497 Base-Backbone interact. energy: -0.032 local terms energy: -87.137627 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -21.620 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: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -218.145132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.145132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.145132 (E_RNA) where: Base-Base interactions energy: -135.328 where: short stacking energy: -65.028 Base-Backbone interact. energy: -1.990 local terms energy: -80.826614 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -197.125362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.125362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.125362 (E_RNA) where: Base-Base interactions energy: -122.784 where: short stacking energy: -61.563 Base-Backbone interact. energy: -0.170 local terms energy: -74.171525 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -120.823022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.823022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.823022 (E_RNA) where: Base-Base interactions energy: -60.765 where: short stacking energy: -42.197 Base-Backbone interact. energy: -0.441 local terms energy: -59.617587 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -7.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -167.436048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.436048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.436048 (E_RNA) where: Base-Base interactions energy: -100.972 where: short stacking energy: -47.625 Base-Backbone interact. energy: -0.230 local terms energy: -66.233198 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -11.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -88.763758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.763758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.763758 (E_RNA) where: Base-Base interactions energy: -31.992 where: short stacking energy: -28.603 Base-Backbone interact. energy: -0.234 local terms energy: -56.537474 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: 2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -107.317672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.317672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.317672 (E_RNA) where: Base-Base interactions energy: -46.268 where: short stacking energy: -41.989 Base-Backbone interact. energy: -0.150 local terms energy: -60.899442 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -6.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -295.425345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.425345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.425345 (E_RNA) where: Base-Base interactions energy: -198.889 where: short stacking energy: -87.463 Base-Backbone interact. energy: -0.866 local terms energy: -95.671230 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -287.446929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.446929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.446929 (E_RNA) where: Base-Base interactions energy: -198.506 where: short stacking energy: -89.050 Base-Backbone interact. energy: -0.529 local terms energy: -88.412127 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -26.706 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: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -261.704214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.704214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.704214 (E_RNA) where: Base-Base interactions energy: -175.398 where: short stacking energy: -66.519 Base-Backbone interact. energy: -0.543 local terms energy: -85.763276 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -222.605887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.605887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.605887 (E_RNA) where: Base-Base interactions energy: -137.661 where: short stacking energy: -69.475 Base-Backbone interact. energy: -0.003 local terms energy: -84.941744 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -18.863 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: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -220.037443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.037443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.037443 (E_RNA) where: Base-Base interactions energy: -147.194 where: short stacking energy: -71.853 Base-Backbone interact. energy: -1.100 local terms energy: -71.743297 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -18.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -196.602150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.602150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.602150 (E_RNA) where: Base-Base interactions energy: -131.076 where: short stacking energy: -65.392 Base-Backbone interact. energy: -0.063 local terms energy: -65.463536 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -11.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -191.990396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.990396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.990396 (E_RNA) where: Base-Base interactions energy: -129.003 where: short stacking energy: -49.554 Base-Backbone interact. energy: 0.142 local terms energy: -63.129806 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -98.635323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.635323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.635323 (E_RNA) where: Base-Base interactions energy: -39.210 where: short stacking energy: -36.855 Base-Backbone interact. energy: -0.377 local terms energy: -59.048420 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -4.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -97.432313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.432313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.432313 (E_RNA) where: Base-Base interactions energy: -31.589 where: short stacking energy: -27.572 Base-Backbone interact. energy: 1.401 local terms energy: -67.244393 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -92.097712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.097712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.097712 (E_RNA) where: Base-Base interactions energy: -32.471 where: short stacking energy: -27.497 Base-Backbone interact. energy: -0.123 local terms energy: -59.503504 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -300.299670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.299670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.299670 (E_RNA) where: Base-Base interactions energy: -201.482 where: short stacking energy: -91.925 Base-Backbone interact. energy: -0.001 local terms energy: -98.816190 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -25.066 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: 205 Temperature: 0.950000 Total energy: -290.620219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.620219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.620219 (E_RNA) where: Base-Base interactions energy: -198.132 where: short stacking energy: -91.416 Base-Backbone interact. energy: -1.053 local terms energy: -91.435476 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -25.971 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: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -255.310038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.310038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.310038 (E_RNA) where: Base-Base interactions energy: -171.198 where: short stacking energy: -73.252 Base-Backbone interact. energy: -0.018 local terms energy: -84.094508 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -219.203020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.203020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.203020 (E_RNA) where: Base-Base interactions energy: -137.661 where: short stacking energy: -69.670 Base-Backbone interact. energy: -0.536 local terms energy: -81.005848 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -220.523664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.523664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.523664 (E_RNA) where: Base-Base interactions energy: -141.115 where: short stacking energy: -74.695 Base-Backbone interact. energy: -0.755 local terms energy: -78.652891 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -23.403 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: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -215.702004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.702004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.702004 (E_RNA) where: Base-Base interactions energy: -140.525 where: short stacking energy: -57.607 Base-Backbone interact. energy: -0.259 local terms energy: -74.918339 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -190.057545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.057545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.057545 (E_RNA) where: Base-Base interactions energy: -126.664 where: short stacking energy: -59.856 Base-Backbone interact. energy: -0.282 local terms energy: -63.111914 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -8.467 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: 205 Temperature: 1.250000 Total energy: -105.799595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.799595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.799595 (E_RNA) where: Base-Base interactions energy: -39.068 where: short stacking energy: -33.139 Base-Backbone interact. energy: -0.283 local terms energy: -66.448326 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -92.052626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.052626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.052626 (E_RNA) where: Base-Base interactions energy: -38.309 where: short stacking energy: -20.285 Base-Backbone interact. energy: -0.869 local terms energy: -52.874061 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: 2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -84.619251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.619251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.619251 (E_RNA) where: Base-Base interactions energy: -29.190 where: short stacking energy: -29.082 Base-Backbone interact. energy: 0.151 local terms energy: -55.580246 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -295.376037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.376037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.376037 (E_RNA) where: Base-Base interactions energy: -202.081 where: short stacking energy: -87.611 Base-Backbone interact. energy: -0.005 local terms energy: -93.289648 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -296.427064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.427064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.427064 (E_RNA) where: Base-Base interactions energy: -203.239 where: short stacking energy: -91.520 Base-Backbone interact. energy: -0.009 local terms energy: -93.178491 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -248.152498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.152498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.152498 (E_RNA) where: Base-Base interactions energy: -164.539 where: short stacking energy: -78.514 Base-Backbone interact. energy: -0.084 local terms energy: -83.529151 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -18.694 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: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -221.655809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.655809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.655809 (E_RNA) where: Base-Base interactions energy: -136.352 where: short stacking energy: -65.850 Base-Backbone interact. energy: -0.330 local terms energy: -84.973601 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -215.433044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.433044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.433044 (E_RNA) where: Base-Base interactions energy: -146.057 where: short stacking energy: -64.444 Base-Backbone interact. energy: -0.181 local terms energy: -69.194922 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -14.978 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: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -215.412479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.412479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.412479 (E_RNA) where: Base-Base interactions energy: -143.749 where: short stacking energy: -68.546 Base-Backbone interact. energy: -0.283 local terms energy: -71.381213 where: bonds (distance) C4'-P energy: -11.841 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -18.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -203.264934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.264934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.264934 (E_RNA) where: Base-Base interactions energy: -130.269 where: short stacking energy: -59.422 Base-Backbone interact. energy: 0.593 local terms energy: -73.588816 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -14.447 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: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -103.872330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.872330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.872330 (E_RNA) where: Base-Base interactions energy: -42.502 where: short stacking energy: -33.612 Base-Backbone interact. energy: -0.869 local terms energy: -60.501295 where: bonds (distance) C4'-P energy: -9.992 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -5.471 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: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -94.331617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.331617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.331617 (E_RNA) where: Base-Base interactions energy: -41.507 where: short stacking energy: -33.744 Base-Backbone interact. energy: -0.297 local terms energy: -52.527662 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: 0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -143.664176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.664176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.664176 (E_RNA) where: Base-Base interactions energy: -96.953 where: short stacking energy: -37.891 Base-Backbone interact. energy: 0.416 local terms energy: -47.126978 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -6.173 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -294.501578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.501578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.501578 (E_RNA) where: Base-Base interactions energy: -195.158 where: short stacking energy: -87.960 Base-Backbone interact. energy: -0.008 local terms energy: -99.335148 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -17.519 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: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -296.456447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.456447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.456447 (E_RNA) where: Base-Base interactions energy: -202.035 where: short stacking energy: -90.191 Base-Backbone interact. energy: -0.001 local terms energy: -94.420665 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -259.734837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.734837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.734837 (E_RNA) where: Base-Base interactions energy: -176.565 where: short stacking energy: -74.087 Base-Backbone interact. energy: -1.276 local terms energy: -81.893694 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -221.673503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.673503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.673503 (E_RNA) where: Base-Base interactions energy: -144.683 where: short stacking energy: -63.511 Base-Backbone interact. energy: -0.156 local terms energy: -76.834406 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -14.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -213.364788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.364788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.364788 (E_RNA) where: Base-Base interactions energy: -142.798 where: short stacking energy: -69.129 Base-Backbone interact. energy: 0.575 local terms energy: -71.141062 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -14.663 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: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -215.334974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.334974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.334974 (E_RNA) where: Base-Base interactions energy: -135.027 where: short stacking energy: -64.947 Base-Backbone interact. energy: -1.094 local terms energy: -79.214328 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -16.587 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: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -202.820962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.820962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.820962 (E_RNA) where: Base-Base interactions energy: -130.421 where: short stacking energy: -48.521 Base-Backbone interact. energy: -0.220 local terms energy: -72.179883 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -12.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -89.007237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.007237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.007237 (E_RNA) where: Base-Base interactions energy: -38.525 where: short stacking energy: -27.886 Base-Backbone interact. energy: -0.489 local terms energy: -49.993412 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -4.881 tors. eta vs tors. theta energy: -2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -96.775762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.775762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.775762 (E_RNA) where: Base-Base interactions energy: -44.730 where: short stacking energy: -37.711 Base-Backbone interact. energy: -0.310 local terms energy: -51.735687 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -10.556 flat angles C4'-P-C4' energy: -10.513 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -3.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -147.840250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.840250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.840250 (E_RNA) where: Base-Base interactions energy: -92.025 where: short stacking energy: -49.738 Base-Backbone interact. energy: -0.020 local terms energy: -55.795213 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -3.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -301.051696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.051696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.051696 (E_RNA) where: Base-Base interactions energy: -200.953 where: short stacking energy: -94.168 Base-Backbone interact. energy: -0.009 local terms energy: -100.089994 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -294.007896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.007896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.007896 (E_RNA) where: Base-Base interactions energy: -198.615 where: short stacking energy: -83.894 Base-Backbone interact. energy: -0.230 local terms energy: -95.163092 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -27.706 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: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -255.347908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.347908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.347908 (E_RNA) where: Base-Base interactions energy: -165.091 where: short stacking energy: -78.399 Base-Backbone interact. energy: -0.617 local terms energy: -89.639947 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -21.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -214.114172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.114172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.114172 (E_RNA) where: Base-Base interactions energy: -147.774 where: short stacking energy: -65.099 Base-Backbone interact. energy: 1.871 local terms energy: -68.211220 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -13.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -218.552873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.552873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.552873 (E_RNA) where: Base-Base interactions energy: -139.818 where: short stacking energy: -68.730 Base-Backbone interact. energy: -0.349 local terms energy: -78.385763 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -16.938 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: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -208.047340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.047340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.047340 (E_RNA) where: Base-Base interactions energy: -137.136 where: short stacking energy: -62.496 Base-Backbone interact. energy: -0.524 local terms energy: -70.386671 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -109.201421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.201421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.201421 (E_RNA) where: Base-Base interactions energy: -47.741 where: short stacking energy: -36.933 Base-Backbone interact. energy: -0.113 local terms energy: -61.347521 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -154.777217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.777217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.777217 (E_RNA) where: Base-Base interactions energy: -106.401 where: short stacking energy: -42.222 Base-Backbone interact. energy: -0.181 local terms energy: -48.194679 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -194.657803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.657803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.657803 (E_RNA) where: Base-Base interactions energy: -135.867 where: short stacking energy: -51.586 Base-Backbone interact. energy: 1.473 local terms energy: -60.264130 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -9.519 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -9.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -105.246282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.246282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.246282 (E_RNA) where: Base-Base interactions energy: -45.840 where: short stacking energy: -26.639 Base-Backbone interact. energy: -0.168 local terms energy: -59.238228 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -289.159027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.159027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.159027 (E_RNA) where: Base-Base interactions energy: -197.360 where: short stacking energy: -86.446 Base-Backbone interact. energy: -0.006 local terms energy: -91.792903 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -260.371495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.371495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.371495 (E_RNA) where: Base-Base interactions energy: -171.619 where: short stacking energy: -72.545 Base-Backbone interact. energy: -0.462 local terms energy: -88.291090 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -287.736006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.736006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.736006 (E_RNA) where: Base-Base interactions energy: -203.010 where: short stacking energy: -89.866 Base-Backbone interact. energy: -0.084 local terms energy: -84.641774 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -207.712673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.712673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.712673 (E_RNA) where: Base-Base interactions energy: -124.779 where: short stacking energy: -58.987 Base-Backbone interact. energy: -1.193 local terms energy: -81.740609 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -16.219 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: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -218.272492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.272492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.272492 (E_RNA) where: Base-Base interactions energy: -142.468 where: short stacking energy: -70.655 Base-Backbone interact. energy: -0.932 local terms energy: -74.871895 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -203.402917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.402917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.402917 (E_RNA) where: Base-Base interactions energy: -126.034 where: short stacking energy: -54.378 Base-Backbone interact. energy: -0.862 local terms energy: -76.507568 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -15.052 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: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -109.553470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.553470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.553470 (E_RNA) where: Base-Base interactions energy: -46.453 where: short stacking energy: -46.549 Base-Backbone interact. energy: -0.454 local terms energy: -62.646596 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -1.518 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: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -216.341606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.341606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.341606 (E_RNA) where: Base-Base interactions energy: -149.271 where: short stacking energy: -60.695 Base-Backbone interact. energy: -0.131 local terms energy: -66.939316 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -96.056279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.056279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.056279 (E_RNA) where: Base-Base interactions energy: -33.479 where: short stacking energy: -27.388 Base-Backbone interact. energy: -0.748 local terms energy: -61.829867 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -83.860510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.860510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.860510 (E_RNA) where: Base-Base interactions energy: -29.347 where: short stacking energy: -26.664 Base-Backbone interact. energy: 0.166 local terms energy: -54.679578 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: 1.606 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -261.081024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.081024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.081024 (E_RNA) where: Base-Base interactions energy: -175.915 where: short stacking energy: -72.803 Base-Backbone interact. energy: -0.694 local terms energy: -84.471979 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -293.738720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.738720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.738720 (E_RNA) where: Base-Base interactions energy: -198.659 where: short stacking energy: -92.301 Base-Backbone interact. energy: -0.740 local terms energy: -94.340410 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -283.384994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.384994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.384994 (E_RNA) where: Base-Base interactions energy: -187.434 where: short stacking energy: -76.882 Base-Backbone interact. energy: -0.066 local terms energy: -95.884716 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -23.100 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: 210 Temperature: 1.050000 Total energy: -209.411998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.411998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.411998 (E_RNA) where: Base-Base interactions energy: -133.265 where: short stacking energy: -62.468 Base-Backbone interact. energy: -3.971 local terms energy: -72.175836 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -208.533985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.533985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.533985 (E_RNA) where: Base-Base interactions energy: -135.214 where: short stacking energy: -65.329 Base-Backbone interact. energy: -0.265 local terms energy: -73.054960 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -12.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -203.549762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.549762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.549762 (E_RNA) where: Base-Base interactions energy: -142.988 where: short stacking energy: -58.497 Base-Backbone interact. energy: -0.278 local terms energy: -60.283259 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -213.720890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.720890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.720890 (E_RNA) where: Base-Base interactions energy: -135.763 where: short stacking energy: -55.467 Base-Backbone interact. energy: -0.700 local terms energy: -77.258324 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -103.250163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.250163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.250163 (E_RNA) where: Base-Base interactions energy: -47.256 where: short stacking energy: -29.686 Base-Backbone interact. energy: -0.180 local terms energy: -55.814019 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -1.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -96.331469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.331469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.331469 (E_RNA) where: Base-Base interactions energy: -46.878 where: short stacking energy: -29.464 Base-Backbone interact. energy: -0.474 local terms energy: -48.979608 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -11.399 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -86.387540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.387540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.387540 (E_RNA) where: Base-Base interactions energy: -32.899 where: short stacking energy: -32.165 Base-Backbone interact. energy: 0.550 local terms energy: -54.038317 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -267.990183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.990183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.990183 (E_RNA) where: Base-Base interactions energy: -182.764 where: short stacking energy: -71.155 Base-Backbone interact. energy: -3.510 local terms energy: -81.715800 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -287.718577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.718577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.718577 (E_RNA) where: Base-Base interactions energy: -197.999 where: short stacking energy: -83.414 Base-Backbone interact. energy: 0.395 local terms energy: -90.113991 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -281.249144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.249144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.249144 (E_RNA) where: Base-Base interactions energy: -196.979 where: short stacking energy: -89.312 Base-Backbone interact. energy: -0.028 local terms energy: -84.241796 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -24.875 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: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -190.619421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.619421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.619421 (E_RNA) where: Base-Base interactions energy: -117.092 where: short stacking energy: -52.103 Base-Backbone interact. energy: -0.150 local terms energy: -73.377583 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -9.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -214.269239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.269239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.269239 (E_RNA) where: Base-Base interactions energy: -133.098 where: short stacking energy: -66.900 Base-Backbone interact. energy: -1.068 local terms energy: -80.103995 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -210.946189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.946189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.946189 (E_RNA) where: Base-Base interactions energy: -142.065 where: short stacking energy: -60.211 Base-Backbone interact. energy: 0.248 local terms energy: -69.129115 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -9.451 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: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -226.788707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.788707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.788707 (E_RNA) where: Base-Base interactions energy: -148.832 where: short stacking energy: -68.471 Base-Backbone interact. energy: -0.327 local terms energy: -77.629144 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -102.115633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.115633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.115633 (E_RNA) where: Base-Base interactions energy: -52.736 where: short stacking energy: -29.480 Base-Backbone interact. energy: -0.242 local terms energy: -49.138116 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -9.727 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: 1.987 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: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -101.308444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.308444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.308444 (E_RNA) where: Base-Base interactions energy: -38.678 where: short stacking energy: -38.833 Base-Backbone interact. energy: -0.021 local terms energy: -62.609288 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -9.753 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -80.406868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.406868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.406868 (E_RNA) where: Base-Base interactions energy: -36.163 where: short stacking energy: -30.758 Base-Backbone interact. energy: 0.069 local terms energy: -44.313093 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -8.061 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -1.003 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: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -293.854793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.854793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.854793 (E_RNA) where: Base-Base interactions energy: -200.877 where: short stacking energy: -95.370 Base-Backbone interact. energy: -0.051 local terms energy: -92.926932 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -260.699244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.699244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.699244 (E_RNA) where: Base-Base interactions energy: -170.559 where: short stacking energy: -75.061 Base-Backbone interact. energy: -0.386 local terms energy: -89.754044 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -5.666 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -261.255432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.255432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.255432 (E_RNA) where: Base-Base interactions energy: -177.259 where: short stacking energy: -79.924 Base-Backbone interact. energy: 0.064 local terms energy: -84.060073 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -202.050195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.050195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.050195 (E_RNA) where: Base-Base interactions energy: -119.611 where: short stacking energy: -65.610 Base-Backbone interact. energy: -0.199 local terms energy: -82.240356 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -229.897359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.897359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.897359 (E_RNA) where: Base-Base interactions energy: -149.918 where: short stacking energy: -67.698 Base-Backbone interact. energy: 0.564 local terms energy: -80.542761 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -209.389813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.389813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.389813 (E_RNA) where: Base-Base interactions energy: -129.104 where: short stacking energy: -61.369 Base-Backbone interact. energy: 0.408 local terms energy: -80.694443 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -224.833192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.833192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.833192 (E_RNA) where: Base-Base interactions energy: -155.719 where: short stacking energy: -71.059 Base-Backbone interact. energy: -0.495 local terms energy: -68.619708 where: bonds (distance) C4'-P energy: -8.908 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -173.924417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.924417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.924417 (E_RNA) where: Base-Base interactions energy: -110.208 where: short stacking energy: -57.732 Base-Backbone interact. energy: -0.034 local terms energy: -63.682388 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -2.865 tors. eta vs tors. theta energy: -18.142 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: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -107.088870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.088870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.088870 (E_RNA) where: Base-Base interactions energy: -50.550 where: short stacking energy: -12.868 Base-Backbone interact. energy: -0.138 local terms energy: -56.400767 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: 0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -91.879214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.879214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.879214 (E_RNA) where: Base-Base interactions energy: -34.760 where: short stacking energy: -34.760 Base-Backbone interact. energy: -0.088 local terms energy: -57.031246 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -11.628 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -284.378455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.378455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.378455 (E_RNA) where: Base-Base interactions energy: -190.620 where: short stacking energy: -92.342 Base-Backbone interact. energy: -0.012 local terms energy: -93.746710 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -293.087103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.087103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.087103 (E_RNA) where: Base-Base interactions energy: -201.461 where: short stacking energy: -89.223 Base-Backbone interact. energy: -0.000 local terms energy: -91.625762 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -262.383994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.383994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.383994 (E_RNA) where: Base-Base interactions energy: -184.558 where: short stacking energy: -71.105 Base-Backbone interact. energy: -0.303 local terms energy: -77.523155 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -229.067435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.067435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.067435 (E_RNA) where: Base-Base interactions energy: -152.760 where: short stacking energy: -71.391 Base-Backbone interact. energy: -0.075 local terms energy: -76.232438 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -213.859957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.859957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.859957 (E_RNA) where: Base-Base interactions energy: -138.050 where: short stacking energy: -62.591 Base-Backbone interact. energy: 0.309 local terms energy: -76.118206 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -215.174839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.174839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.174839 (E_RNA) where: Base-Base interactions energy: -145.514 where: short stacking energy: -65.026 Base-Backbone interact. energy: -0.740 local terms energy: -68.920733 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -11.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -222.339644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.339644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.339644 (E_RNA) where: Base-Base interactions energy: -142.770 where: short stacking energy: -66.574 Base-Backbone interact. energy: -0.055 local terms energy: -79.513842 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -182.423640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.423640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.423640 (E_RNA) where: Base-Base interactions energy: -111.793 where: short stacking energy: -47.191 Base-Backbone interact. energy: 1.190 local terms energy: -71.820201 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -7.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -86.974881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.974881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.974881 (E_RNA) where: Base-Base interactions energy: -36.541 where: short stacking energy: -22.484 Base-Backbone interact. energy: -1.061 local terms energy: -49.373192 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -8.783 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: 0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -90.248620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.248620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.248620 (E_RNA) where: Base-Base interactions energy: -38.101 where: short stacking energy: -34.566 Base-Backbone interact. energy: -0.277 local terms energy: -51.870335 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -287.734697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.734697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.734697 (E_RNA) where: Base-Base interactions energy: -202.558 where: short stacking energy: -81.408 Base-Backbone interact. energy: 1.092 local terms energy: -86.268618 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -300.292222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.292222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.292222 (E_RNA) where: Base-Base interactions energy: -200.162 where: short stacking energy: -90.206 Base-Backbone interact. energy: -0.283 local terms energy: -99.847199 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -26.481 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: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -251.820677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.820677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.820677 (E_RNA) where: Base-Base interactions energy: -170.174 where: short stacking energy: -74.527 Base-Backbone interact. energy: -0.317 local terms energy: -81.330266 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -16.982 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: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -228.605873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.605873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.605873 (E_RNA) where: Base-Base interactions energy: -157.224 where: short stacking energy: -70.263 Base-Backbone interact. energy: -0.108 local terms energy: -71.274593 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -6.271 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -211.020846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.020846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.020846 (E_RNA) where: Base-Base interactions energy: -141.924 where: short stacking energy: -66.816 Base-Backbone interact. energy: -0.075 local terms energy: -69.021743 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -192.054615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.054615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.054615 (E_RNA) where: Base-Base interactions energy: -114.491 where: short stacking energy: -50.776 Base-Backbone interact. energy: -1.174 local terms energy: -76.389329 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -15.363 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: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -206.591904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.591904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.591904 (E_RNA) where: Base-Base interactions energy: -135.272 where: short stacking energy: -59.648 Base-Backbone interact. energy: -0.179 local terms energy: -71.141143 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -9.111 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -14.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -212.517495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.517495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.517495 (E_RNA) where: Base-Base interactions energy: -140.596 where: short stacking energy: -65.745 Base-Backbone interact. energy: -0.046 local terms energy: -71.875717 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -13.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -90.470550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.470550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.470550 (E_RNA) where: Base-Base interactions energy: -30.887 where: short stacking energy: -21.047 Base-Backbone interact. energy: -0.104 local terms energy: -59.479434 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -95.965096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.965096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.965096 (E_RNA) where: Base-Base interactions energy: -42.545 where: short stacking energy: -42.545 Base-Backbone interact. energy: -0.334 local terms energy: -53.085262 where: bonds (distance) C4'-P energy: -9.206 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -7.341 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -7.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -300.745393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.745393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.745393 (E_RNA) where: Base-Base interactions energy: -201.957 where: short stacking energy: -92.590 Base-Backbone interact. energy: -0.023 local terms energy: -98.765164 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -297.186470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.186470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.186470 (E_RNA) where: Base-Base interactions energy: -198.951 where: short stacking energy: -90.022 Base-Backbone interact. energy: -0.030 local terms energy: -98.205312 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -248.254253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.254253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.254253 (E_RNA) where: Base-Base interactions energy: -166.516 where: short stacking energy: -66.097 Base-Backbone interact. energy: -0.285 local terms energy: -81.453422 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -10.780 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -231.684196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.684196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.684196 (E_RNA) where: Base-Base interactions energy: -152.227 where: short stacking energy: -67.821 Base-Backbone interact. energy: -0.181 local terms energy: -79.275907 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -14.866 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: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -210.209713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.209713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.209713 (E_RNA) where: Base-Base interactions energy: -131.263 where: short stacking energy: -52.725 Base-Backbone interact. energy: -0.245 local terms energy: -78.702311 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -11.203 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: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -216.168936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.168936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.168936 (E_RNA) where: Base-Base interactions energy: -146.396 where: short stacking energy: -57.973 Base-Backbone interact. energy: -0.609 local terms energy: -69.164119 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -9.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -185.448154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.448154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.448154 (E_RNA) where: Base-Base interactions energy: -112.577 where: short stacking energy: -43.969 Base-Backbone interact. energy: -0.639 local terms energy: -72.231976 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -8.479 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: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -218.592778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.592778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.592778 (E_RNA) where: Base-Base interactions energy: -140.284 where: short stacking energy: -59.182 Base-Backbone interact. energy: -0.148 local terms energy: -78.159899 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -91.003984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.003984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.003984 (E_RNA) where: Base-Base interactions energy: -30.946 where: short stacking energy: -28.158 Base-Backbone interact. energy: -0.141 local terms energy: -59.916795 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -95.883071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.883071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.883071 (E_RNA) where: Base-Base interactions energy: -56.283 where: short stacking energy: -32.776 Base-Backbone interact. energy: -0.668 local terms energy: -38.932263 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -3.045 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -1.534 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: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -302.064554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.064554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.064554 (E_RNA) where: Base-Base interactions energy: -205.242 where: short stacking energy: -94.494 Base-Backbone interact. energy: -0.056 local terms energy: -96.766885 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -23.526 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: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -294.453324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.453324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.453324 (E_RNA) where: Base-Base interactions energy: -207.512 where: short stacking energy: -91.449 Base-Backbone interact. energy: -0.006 local terms energy: -86.935621 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -232.272704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.272704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.272704 (E_RNA) where: Base-Base interactions energy: -152.154 where: short stacking energy: -68.652 Base-Backbone interact. energy: -0.342 local terms energy: -79.776930 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -238.403279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.403279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.403279 (E_RNA) where: Base-Base interactions energy: -153.319 where: short stacking energy: -72.771 Base-Backbone interact. energy: -0.062 local terms energy: -85.022149 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -242.831918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.831918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.831918 (E_RNA) where: Base-Base interactions energy: -168.318 where: short stacking energy: -78.407 Base-Backbone interact. energy: -0.056 local terms energy: -74.458482 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -200.712069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.712069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.712069 (E_RNA) where: Base-Base interactions energy: -131.578 where: short stacking energy: -59.748 Base-Backbone interact. energy: -0.083 local terms energy: -69.050948 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -13.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -220.474931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.474931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.474931 (E_RNA) where: Base-Base interactions energy: -144.559 where: short stacking energy: -64.294 Base-Backbone interact. energy: -0.127 local terms energy: -75.788331 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -18.149 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: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -204.565605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.565605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.565605 (E_RNA) where: Base-Base interactions energy: -129.910 where: short stacking energy: -53.656 Base-Backbone interact. energy: -0.339 local terms energy: -74.317310 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -102.184457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.184457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.184457 (E_RNA) where: Base-Base interactions energy: -38.373 where: short stacking energy: -34.753 Base-Backbone interact. energy: 0.014 local terms energy: -63.824654 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -110.041899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.041899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.041899 (E_RNA) where: Base-Base interactions energy: -58.143 where: short stacking energy: -30.658 Base-Backbone interact. energy: 0.418 local terms energy: -52.316994 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -9.658 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -0.711 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: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -302.439857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.439857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.439857 (E_RNA) where: Base-Base interactions energy: -208.485 where: short stacking energy: -88.837 Base-Backbone interact. energy: -0.001 local terms energy: -93.954162 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -24.454 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: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -293.859041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.859041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.859041 (E_RNA) where: Base-Base interactions energy: -202.358 where: short stacking energy: -87.888 Base-Backbone interact. energy: -0.128 local terms energy: -91.372859 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -231.609285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.609285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.609285 (E_RNA) where: Base-Base interactions energy: -155.059 where: short stacking energy: -69.973 Base-Backbone interact. energy: -0.075 local terms energy: -76.474477 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -265.711514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.711514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.711514 (E_RNA) where: Base-Base interactions energy: -180.303 where: short stacking energy: -73.005 Base-Backbone interact. energy: -0.010 local terms energy: -85.397950 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -11.127 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -25.380 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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -236.968041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.968041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.968041 (E_RNA) where: Base-Base interactions energy: -162.140 where: short stacking energy: -70.636 Base-Backbone interact. energy: 0.508 local terms energy: -75.335898 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -18.923 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: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -266.517605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.517605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.517605 (E_RNA) where: Base-Base interactions energy: -180.723 where: short stacking energy: -82.195 Base-Backbone interact. energy: -0.000 local terms energy: -85.794284 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -187.857446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.857446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.857446 (E_RNA) where: Base-Base interactions energy: -117.834 where: short stacking energy: -49.590 Base-Backbone interact. energy: -1.180 local terms energy: -68.844268 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -3.905 tors. eta vs tors. theta energy: -11.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -203.905908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.905908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.905908 (E_RNA) where: Base-Base interactions energy: -132.513 where: short stacking energy: -60.627 Base-Backbone interact. energy: -0.041 local terms energy: -71.351851 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -11.036 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: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -97.781778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.781778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.781778 (E_RNA) where: Base-Base interactions energy: -33.633 where: short stacking energy: -28.163 Base-Backbone interact. energy: -0.114 local terms energy: -64.034296 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -8.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -131.700906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.700906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.700906 (E_RNA) where: Base-Base interactions energy: -79.338 where: short stacking energy: -42.553 Base-Backbone interact. energy: -0.433 local terms energy: -51.929483 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -9.233 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -5.755 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: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -298.201360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.201360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.201360 (E_RNA) where: Base-Base interactions energy: -198.772 where: short stacking energy: -88.008 Base-Backbone interact. energy: -0.040 local terms energy: -99.389406 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -294.581921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.581921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.581921 (E_RNA) where: Base-Base interactions energy: -199.861 where: short stacking energy: -93.055 Base-Backbone interact. energy: -0.267 local terms energy: -94.453530 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -254.675624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.675624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.675624 (E_RNA) where: Base-Base interactions energy: -173.611 where: short stacking energy: -74.173 Base-Backbone interact. energy: -0.108 local terms energy: -80.956361 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -11.215 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -219.382920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.382920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.382920 (E_RNA) where: Base-Base interactions energy: -134.267 where: short stacking energy: -60.936 Base-Backbone interact. energy: -1.148 local terms energy: -83.967923 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -281.853353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.853353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.853353 (E_RNA) where: Base-Base interactions energy: -193.953 where: short stacking energy: -82.254 Base-Backbone interact. energy: -0.006 local terms energy: -87.893720 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -206.345141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.345141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.345141 (E_RNA) where: Base-Base interactions energy: -131.958 where: short stacking energy: -59.826 Base-Backbone interact. energy: -0.527 local terms energy: -73.860652 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -11.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -206.927424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.927424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.927424 (E_RNA) where: Base-Base interactions energy: -135.687 where: short stacking energy: -59.882 Base-Backbone interact. energy: -1.092 local terms energy: -70.148861 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -13.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -205.149426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.149426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.149426 (E_RNA) where: Base-Base interactions energy: -137.584 where: short stacking energy: -60.649 Base-Backbone interact. energy: -1.089 local terms energy: -66.476342 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -5.144 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -96.846081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.846081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.846081 (E_RNA) where: Base-Base interactions energy: -43.405 where: short stacking energy: -37.705 Base-Backbone interact. energy: -0.879 local terms energy: -52.562551 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -4.532 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: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -80.352398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.352398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.352398 (E_RNA) where: Base-Base interactions energy: -29.778 where: short stacking energy: -21.492 Base-Backbone interact. energy: 0.044 local terms energy: -50.618716 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: 1.223 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: 219 Temperature: 0.900000 Total energy: -295.405623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.405623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.405623 (E_RNA) where: Base-Base interactions energy: -200.636 where: short stacking energy: -91.424 Base-Backbone interact. energy: -0.045 local terms energy: -94.725486 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -291.222688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.222688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.222688 (E_RNA) where: Base-Base interactions energy: -191.202 where: short stacking energy: -85.971 Base-Backbone interact. energy: -0.015 local terms energy: -100.006559 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -257.123417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.123417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.123417 (E_RNA) where: Base-Base interactions energy: -171.360 where: short stacking energy: -87.217 Base-Backbone interact. energy: -0.019 local terms energy: -85.744389 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -249.493987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.493987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.493987 (E_RNA) where: Base-Base interactions energy: -167.224 where: short stacking energy: -74.949 Base-Backbone interact. energy: -0.165 local terms energy: -82.105038 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -211.748518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.748518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.748518 (E_RNA) where: Base-Base interactions energy: -131.929 where: short stacking energy: -62.806 Base-Backbone interact. energy: -0.009 local terms energy: -79.810209 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -222.468607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.468607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.468607 (E_RNA) where: Base-Base interactions energy: -152.410 where: short stacking energy: -69.608 Base-Backbone interact. energy: -0.042 local terms energy: -70.015910 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -20.315 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: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -196.622853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.622853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.622853 (E_RNA) where: Base-Base interactions energy: -130.683 where: short stacking energy: -56.139 Base-Backbone interact. energy: 0.483 local terms energy: -66.423529 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -11.452 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -194.372450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.372450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.372450 (E_RNA) where: Base-Base interactions energy: -132.077 where: short stacking energy: -50.877 Base-Backbone interact. energy: -0.902 local terms energy: -61.393102 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -6.652 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: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -89.998058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.998058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.998058 (E_RNA) where: Base-Base interactions energy: -31.017 where: short stacking energy: -25.368 Base-Backbone interact. energy: 2.588 local terms energy: -61.569686 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -84.912277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.912277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.912277 (E_RNA) where: Base-Base interactions energy: -36.587 where: short stacking energy: -31.195 Base-Backbone interact. energy: -0.316 local terms energy: -48.009343 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -8.478 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -2.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -296.086402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.086402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.086402 (E_RNA) where: Base-Base interactions energy: -203.382 where: short stacking energy: -94.227 Base-Backbone interact. energy: -0.016 local terms energy: -92.688568 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -14.398 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: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -297.999739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.999739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.999739 (E_RNA) where: Base-Base interactions energy: -201.590 where: short stacking energy: -89.603 Base-Backbone interact. energy: -0.035 local terms energy: -96.374853 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -255.799941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.799941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.799941 (E_RNA) where: Base-Base interactions energy: -174.822 where: short stacking energy: -67.414 Base-Backbone interact. energy: -0.148 local terms energy: -80.830702 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -20.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -278.711752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.711752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.711752 (E_RNA) where: Base-Base interactions energy: -186.076 where: short stacking energy: -85.330 Base-Backbone interact. energy: -0.231 local terms energy: -92.404595 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -223.070321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.070321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.070321 (E_RNA) where: Base-Base interactions energy: -131.879 where: short stacking energy: -66.974 Base-Backbone interact. energy: -0.356 local terms energy: -90.835730 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -11.477 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: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -198.450394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.450394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.450394 (E_RNA) where: Base-Base interactions energy: -126.703 where: short stacking energy: -58.731 Base-Backbone interact. energy: 0.116 local terms energy: -71.862871 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -211.799892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.799892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.799892 (E_RNA) where: Base-Base interactions energy: -129.037 where: short stacking energy: -61.375 Base-Backbone interact. energy: -0.917 local terms energy: -81.845543 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -174.839603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.839603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.839603 (E_RNA) where: Base-Base interactions energy: -113.896 where: short stacking energy: -45.317 Base-Backbone interact. energy: 0.218 local terms energy: -61.162073 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -5.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -102.576187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.576187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.576187 (E_RNA) where: Base-Base interactions energy: -36.537 where: short stacking energy: -36.326 Base-Backbone interact. energy: -0.065 local terms energy: -65.974479 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -10.494 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: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -93.416592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.416592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.416592 (E_RNA) where: Base-Base interactions energy: -36.827 where: short stacking energy: -32.675 Base-Backbone interact. energy: -0.156 local terms energy: -56.433800 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -11.591 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -292.859944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.859944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.859944 (E_RNA) where: Base-Base interactions energy: -197.769 where: short stacking energy: -90.911 Base-Backbone interact. energy: -0.001 local terms energy: -95.089802 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -298.504798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.504798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.504798 (E_RNA) where: Base-Base interactions energy: -206.068 where: short stacking energy: -88.037 Base-Backbone interact. energy: -0.011 local terms energy: -92.425946 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -24.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -254.548507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.548507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.548507 (E_RNA) where: Base-Base interactions energy: -167.735 where: short stacking energy: -84.463 Base-Backbone interact. energy: -0.003 local terms energy: -86.810379 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -234.543942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.543942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.543942 (E_RNA) where: Base-Base interactions energy: -148.902 where: short stacking energy: -79.578 Base-Backbone interact. energy: -0.000 local terms energy: -85.641483 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -21.847 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: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -277.373499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.373499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.373499 (E_RNA) where: Base-Base interactions energy: -191.775 where: short stacking energy: -83.614 Base-Backbone interact. energy: -0.026 local terms energy: -85.572796 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -24.170 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: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -210.791206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.791206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.791206 (E_RNA) where: Base-Base interactions energy: -135.560 where: short stacking energy: -70.273 Base-Backbone interact. energy: -0.109 local terms energy: -75.122042 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -187.075405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.075405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.075405 (E_RNA) where: Base-Base interactions energy: -130.744 where: short stacking energy: -47.619 Base-Backbone interact. energy: -0.605 local terms energy: -55.727084 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -151.991536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.991536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.991536 (E_RNA) where: Base-Base interactions energy: -95.949 where: short stacking energy: -41.020 Base-Backbone interact. energy: -0.247 local terms energy: -55.795773 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -11.019 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -6.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -119.516806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.516806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.516806 (E_RNA) where: Base-Base interactions energy: -69.396 where: short stacking energy: -34.968 Base-Backbone interact. energy: 0.202 local terms energy: -50.322599 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -4.557 tors. eta vs tors. theta energy: 0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -95.976038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.976038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.976038 (E_RNA) where: Base-Base interactions energy: -46.763 where: short stacking energy: -46.763 Base-Backbone interact. energy: 1.280 local terms energy: -50.492377 where: bonds (distance) C4'-P energy: -8.107 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -298.819930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.819930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.819930 (E_RNA) where: Base-Base interactions energy: -206.226 where: short stacking energy: -87.577 Base-Backbone interact. energy: -0.704 local terms energy: -91.890241 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -23.993 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: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -287.967112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.967112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.967112 (E_RNA) where: Base-Base interactions energy: -191.479 where: short stacking energy: -88.370 Base-Backbone interact. energy: -0.217 local terms energy: -96.270673 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -261.225607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.225607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.225607 (E_RNA) where: Base-Base interactions energy: -173.069 where: short stacking energy: -73.369 Base-Backbone interact. energy: 0.157 local terms energy: -88.314188 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -20.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -231.340733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.340733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.340733 (E_RNA) where: Base-Base interactions energy: -152.352 where: short stacking energy: -80.797 Base-Backbone interact. energy: 0.668 local terms energy: -79.656950 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -22.835 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: 222 Temperature: 1.100000 Total energy: -275.771122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.771122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.771122 (E_RNA) where: Base-Base interactions energy: -191.641 where: short stacking energy: -86.737 Base-Backbone interact. energy: -0.419 local terms energy: -83.710873 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -216.791872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.791872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.791872 (E_RNA) where: Base-Base interactions energy: -129.825 where: short stacking energy: -66.705 Base-Backbone interact. energy: -0.414 local terms energy: -86.553752 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -160.096073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.096073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.096073 (E_RNA) where: Base-Base interactions energy: -89.163 where: short stacking energy: -45.490 Base-Backbone interact. energy: -0.675 local terms energy: -70.258554 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -10.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -144.872284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.872284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.872284 (E_RNA) where: Base-Base interactions energy: -85.111 where: short stacking energy: -36.905 Base-Backbone interact. energy: -0.276 local terms energy: -59.485977 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -9.905 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: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -83.279183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.279183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.279183 (E_RNA) where: Base-Base interactions energy: -29.582 where: short stacking energy: -29.582 Base-Backbone interact. energy: -0.311 local terms energy: -53.386962 where: bonds (distance) C4'-P energy: -4.928 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -90.385843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.385843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.385843 (E_RNA) where: Base-Base interactions energy: -27.698 where: short stacking energy: -25.331 Base-Backbone interact. energy: -0.054 local terms energy: -62.633861 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -2.438 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: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -298.470806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.470806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.470806 (E_RNA) where: Base-Base interactions energy: -202.745 where: short stacking energy: -85.070 Base-Backbone interact. energy: -0.116 local terms energy: -95.609634 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -294.025094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.025094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.025094 (E_RNA) where: Base-Base interactions energy: -196.736 where: short stacking energy: -91.448 Base-Backbone interact. energy: -0.003 local terms energy: -97.286150 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -292.125399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.125399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.125399 (E_RNA) where: Base-Base interactions energy: -200.029 where: short stacking energy: -90.705 Base-Backbone interact. energy: -0.002 local terms energy: -92.094087 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -286.876249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.876249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.876249 (E_RNA) where: Base-Base interactions energy: -202.137 where: short stacking energy: -89.992 Base-Backbone interact. energy: -0.462 local terms energy: -84.277873 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -21.281 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: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -224.787061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.787061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.787061 (E_RNA) where: Base-Base interactions energy: -149.907 where: short stacking energy: -71.054 Base-Backbone interact. energy: -0.704 local terms energy: -74.176816 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -3.409 tors. eta vs tors. theta energy: -18.082 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: 223 Temperature: 1.150000 Total energy: -209.932793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.932793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.932793 (E_RNA) where: Base-Base interactions energy: -138.329 where: short stacking energy: -68.818 Base-Backbone interact. energy: -0.079 local terms energy: -71.524560 where: bonds (distance) C4'-P energy: -9.863 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -16.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -150.385587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.385587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.385587 (E_RNA) where: Base-Base interactions energy: -84.169 where: short stacking energy: -43.863 Base-Backbone interact. energy: -0.114 local terms energy: -66.102472 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -103.051142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.051142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.051142 (E_RNA) where: Base-Base interactions energy: -37.844 where: short stacking energy: -35.373 Base-Backbone interact. energy: 0.296 local terms energy: -65.502494 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -98.942637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.942637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.942637 (E_RNA) where: Base-Base interactions energy: -43.018 where: short stacking energy: -42.656 Base-Backbone interact. energy: 0.752 local terms energy: -56.676002 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -89.774569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.774569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.774569 (E_RNA) where: Base-Base interactions energy: -32.589 where: short stacking energy: -30.558 Base-Backbone interact. energy: -0.426 local terms energy: -56.758859 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: 1.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -304.253162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.253162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.253162 (E_RNA) where: Base-Base interactions energy: -204.412 where: short stacking energy: -90.550 Base-Backbone interact. energy: -0.002 local terms energy: -99.839306 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -28.086 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: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -295.508029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.508029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.508029 (E_RNA) where: Base-Base interactions energy: -199.952 where: short stacking energy: -81.345 Base-Backbone interact. energy: -0.005 local terms energy: -95.551127 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -287.244973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.244973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.244973 (E_RNA) where: Base-Base interactions energy: -199.757 where: short stacking energy: -76.727 Base-Backbone interact. energy: -1.657 local terms energy: -85.830070 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -280.045343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.045343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.045343 (E_RNA) where: Base-Base interactions energy: -188.110 where: short stacking energy: -89.870 Base-Backbone interact. energy: -0.122 local terms energy: -91.813139 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -219.095961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.095961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.095961 (E_RNA) where: Base-Base interactions energy: -142.176 where: short stacking energy: -61.748 Base-Backbone interact. energy: -0.475 local terms energy: -76.444541 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -209.953832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.953832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.953832 (E_RNA) where: Base-Base interactions energy: -133.170 where: short stacking energy: -61.229 Base-Backbone interact. energy: -1.150 local terms energy: -75.634002 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -101.033095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.033095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.033095 (E_RNA) where: Base-Base interactions energy: -33.752 where: short stacking energy: -33.693 Base-Backbone interact. energy: -0.012 local terms energy: -67.268965 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -97.059206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.059206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.059206 (E_RNA) where: Base-Base interactions energy: -32.641 where: short stacking energy: -28.866 Base-Backbone interact. energy: -0.293 local terms energy: -64.125601 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -89.438010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.438010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.438010 (E_RNA) where: Base-Base interactions energy: -28.868 where: short stacking energy: -26.885 Base-Backbone interact. energy: 1.225 local terms energy: -61.795187 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -3.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -81.345295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.345295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.345295 (E_RNA) where: Base-Base interactions energy: -26.778 where: short stacking energy: -23.639 Base-Backbone interact. energy: -1.170 local terms energy: -53.397693 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -0.622 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: 225 Temperature: 0.900000 Total energy: -292.183322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.183322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.183322 (E_RNA) where: Base-Base interactions energy: -197.244 where: short stacking energy: -91.169 Base-Backbone interact. energy: -0.008 local terms energy: -94.930676 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -288.952542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.952542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.952542 (E_RNA) where: Base-Base interactions energy: -203.859 where: short stacking energy: -93.235 Base-Backbone interact. energy: -0.414 local terms energy: -84.679965 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -280.753555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.753555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.753555 (E_RNA) where: Base-Base interactions energy: -193.884 where: short stacking energy: -73.664 Base-Backbone interact. energy: -0.012 local terms energy: -86.857570 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -277.546910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.546910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.546910 (E_RNA) where: Base-Base interactions energy: -181.732 where: short stacking energy: -83.936 Base-Backbone interact. energy: -0.000 local terms energy: -95.814467 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -211.080098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.080098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.080098 (E_RNA) where: Base-Base interactions energy: -135.803 where: short stacking energy: -57.449 Base-Backbone interact. energy: 0.462 local terms energy: -75.738825 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -13.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -201.594352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.594352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.594352 (E_RNA) where: Base-Base interactions energy: -132.229 where: short stacking energy: -57.617 Base-Backbone interact. energy: 0.490 local terms energy: -69.854466 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -112.354726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.354726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.354726 (E_RNA) where: Base-Base interactions energy: -49.979 where: short stacking energy: -49.637 Base-Backbone interact. energy: -0.013 local terms energy: -62.362306 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -11.268 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: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -100.973083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.973083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.973083 (E_RNA) where: Base-Base interactions energy: -37.706 where: short stacking energy: -36.719 Base-Backbone interact. energy: -0.168 local terms energy: -63.099285 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -8.670 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: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -103.217778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.217778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.217778 (E_RNA) where: Base-Base interactions energy: -47.579 where: short stacking energy: -45.034 Base-Backbone interact. energy: -0.196 local terms energy: -55.442889 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -11.357 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -3.935 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: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -81.697712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.697712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.697712 (E_RNA) where: Base-Base interactions energy: -29.557 where: short stacking energy: -23.984 Base-Backbone interact. energy: -0.554 local terms energy: -51.586444 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -10.257 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: 2.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -290.742039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.742039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.742039 (E_RNA) where: Base-Base interactions energy: -195.097 where: short stacking energy: -87.727 Base-Backbone interact. energy: -0.239 local terms energy: -95.405654 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -297.642861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.642861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.642861 (E_RNA) where: Base-Base interactions energy: -197.413 where: short stacking energy: -89.766 Base-Backbone interact. energy: -0.006 local terms energy: -100.223389 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -290.483230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.483230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.483230 (E_RNA) where: Base-Base interactions energy: -199.367 where: short stacking energy: -87.908 Base-Backbone interact. energy: -0.645 local terms energy: -90.470921 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -285.537438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.537438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.537438 (E_RNA) where: Base-Base interactions energy: -193.352 where: short stacking energy: -83.991 Base-Backbone interact. energy: -0.572 local terms energy: -91.613288 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -211.703237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.703237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.703237 (E_RNA) where: Base-Base interactions energy: -146.108 where: short stacking energy: -45.250 Base-Backbone interact. energy: -0.337 local terms energy: -65.257709 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -206.117653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.117653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.117653 (E_RNA) where: Base-Base interactions energy: -132.712 where: short stacking energy: -60.653 Base-Backbone interact. energy: -0.802 local terms energy: -72.603165 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -11.625 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -13.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -119.940302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.940302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.940302 (E_RNA) where: Base-Base interactions energy: -55.609 where: short stacking energy: -40.199 Base-Backbone interact. energy: -0.105 local terms energy: -64.225687 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -103.788376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.788376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.788376 (E_RNA) where: Base-Base interactions energy: -48.660 where: short stacking energy: -39.412 Base-Backbone interact. energy: 0.534 local terms energy: -55.661679 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -11.745 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -8.739 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: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -88.232624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.232624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.232624 (E_RNA) where: Base-Base interactions energy: -35.738 where: short stacking energy: -30.421 Base-Backbone interact. energy: 0.058 local terms energy: -52.552367 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -0.639 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: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -94.545504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.545504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.545504 (E_RNA) where: Base-Base interactions energy: -32.408 where: short stacking energy: -33.208 Base-Backbone interact. energy: -0.253 local terms energy: -61.883705 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -9.640 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -7.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -297.553945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.553945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.553945 (E_RNA) where: Base-Base interactions energy: -208.510 where: short stacking energy: -87.801 Base-Backbone interact. energy: -0.017 local terms energy: -89.027546 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -23.794 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: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -298.039803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.039803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.039803 (E_RNA) where: Base-Base interactions energy: -199.024 where: short stacking energy: -86.090 Base-Backbone interact. energy: -0.640 local terms energy: -98.375935 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -26.534 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: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -288.014644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.014644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.014644 (E_RNA) where: Base-Base interactions energy: -194.479 where: short stacking energy: -85.335 Base-Backbone interact. energy: -0.008 local terms energy: -93.527857 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -26.218 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: 227 Temperature: 1.050000 Total energy: -281.186793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.186793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.186793 (E_RNA) where: Base-Base interactions energy: -193.907 where: short stacking energy: -88.042 Base-Backbone interact. energy: -0.018 local terms energy: -87.262301 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -225.126646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.126646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.126646 (E_RNA) where: Base-Base interactions energy: -146.708 where: short stacking energy: -58.301 Base-Backbone interact. energy: -0.933 local terms energy: -77.485332 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -11.118 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -110.445561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.445561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.445561 (E_RNA) where: Base-Base interactions energy: -36.535 where: short stacking energy: -36.535 Base-Backbone interact. energy: -0.057 local terms energy: -73.854055 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -12.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -204.600889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.600889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.600889 (E_RNA) where: Base-Base interactions energy: -141.130 where: short stacking energy: -66.111 Base-Backbone interact. energy: -0.369 local terms energy: -63.102295 where: bonds (distance) C4'-P energy: -7.949 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -4.094 tors. eta vs tors. theta energy: -18.499 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: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -104.577304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.577304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.577304 (E_RNA) where: Base-Base interactions energy: -43.354 where: short stacking energy: -36.141 Base-Backbone interact. energy: -0.424 local terms energy: -60.799997 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -92.908874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.908874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.908874 (E_RNA) where: Base-Base interactions energy: -27.398 where: short stacking energy: -27.398 Base-Backbone interact. energy: -0.118 local terms energy: -65.392101 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -8.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -102.494215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.494215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.494215 (E_RNA) where: Base-Base interactions energy: -56.633 where: short stacking energy: -29.403 Base-Backbone interact. energy: -0.356 local terms energy: -45.505095 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -11.106 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -0.687 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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -299.446437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.446437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.446437 (E_RNA) where: Base-Base interactions energy: -204.804 where: short stacking energy: -87.482 Base-Backbone interact. energy: -0.169 local terms energy: -94.472862 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -298.065035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.065035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.065035 (E_RNA) where: Base-Base interactions energy: -202.125 where: short stacking energy: -91.207 Base-Backbone interact. energy: -0.008 local terms energy: -95.931631 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -25.954 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: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -276.196684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.196684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.196684 (E_RNA) where: Base-Base interactions energy: -198.535 where: short stacking energy: -84.499 Base-Backbone interact. energy: -0.213 local terms energy: -77.448956 where: bonds (distance) C4'-P energy: -10.402 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -24.871 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: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -284.240071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.240071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.240071 (E_RNA) where: Base-Base interactions energy: -191.005 where: short stacking energy: -89.118 Base-Backbone interact. energy: -0.002 local terms energy: -93.233169 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -10.473 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: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -211.480980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.480980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.480980 (E_RNA) where: Base-Base interactions energy: -148.780 where: short stacking energy: -63.811 Base-Backbone interact. energy: -0.973 local terms energy: -61.727253 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -11.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -162.843570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.843570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.843570 (E_RNA) where: Base-Base interactions energy: -104.250 where: short stacking energy: -47.354 Base-Backbone interact. energy: 0.940 local terms energy: -59.533999 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -12.351 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -4.711 tors. eta vs tors. theta energy: -8.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -225.919223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.919223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.919223 (E_RNA) where: Base-Base interactions energy: -155.728 where: short stacking energy: -51.455 Base-Backbone interact. energy: -0.637 local terms energy: -69.553865 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -5.155 tors. eta vs tors. theta energy: -8.835 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: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -94.468638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.468638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.468638 (E_RNA) where: Base-Base interactions energy: -40.558 where: short stacking energy: -35.000 Base-Backbone interact. energy: -0.183 local terms energy: -53.727749 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -88.591529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.591529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.591529 (E_RNA) where: Base-Base interactions energy: -35.099 where: short stacking energy: -31.929 Base-Backbone interact. energy: -0.130 local terms energy: -53.361954 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -11.456 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -102.231433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.231433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.231433 (E_RNA) where: Base-Base interactions energy: -52.963 where: short stacking energy: -22.509 Base-Backbone interact. energy: 0.028 local terms energy: -49.295922 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -7.148 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -1.937 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: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -300.391871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.391871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.391871 (E_RNA) where: Base-Base interactions energy: -209.595 where: short stacking energy: -79.422 Base-Backbone interact. energy: -0.098 local terms energy: -90.698763 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -297.739711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.739711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.739711 (E_RNA) where: Base-Base interactions energy: -202.348 where: short stacking energy: -93.177 Base-Backbone interact. energy: -0.362 local terms energy: -95.030406 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -279.819035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.819035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.819035 (E_RNA) where: Base-Base interactions energy: -192.059 where: short stacking energy: -85.045 Base-Backbone interact. energy: -0.382 local terms energy: -87.378215 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -23.270 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: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -277.934364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.934364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.934364 (E_RNA) where: Base-Base interactions energy: -186.924 where: short stacking energy: -88.033 Base-Backbone interact. energy: -0.001 local terms energy: -91.009260 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -23.159 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: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -211.362420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.362420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.362420 (E_RNA) where: Base-Base interactions energy: -142.319 where: short stacking energy: -62.944 Base-Backbone interact. energy: -1.008 local terms energy: -68.035242 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -10.697 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -11.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -212.618582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.618582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.618582 (E_RNA) where: Base-Base interactions energy: -146.701 where: short stacking energy: -52.650 Base-Backbone interact. energy: -0.224 local terms energy: -65.693550 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -10.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -124.987396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.987396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.987396 (E_RNA) where: Base-Base interactions energy: -63.005 where: short stacking energy: -34.334 Base-Backbone interact. energy: -0.989 local terms energy: -60.993160 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -3.547 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -121.988430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.988430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.988430 (E_RNA) where: Base-Base interactions energy: -58.365 where: short stacking energy: -49.337 Base-Backbone interact. energy: -0.061 local terms energy: -63.562255 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -94.172900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.172900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.172900 (E_RNA) where: Base-Base interactions energy: -35.468 where: short stacking energy: -29.576 Base-Backbone interact. energy: -0.132 local terms energy: -58.573008 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -6.015 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -95.509485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.509485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.509485 (E_RNA) where: Base-Base interactions energy: -39.418 where: short stacking energy: -20.015 Base-Backbone interact. energy: -0.163 local terms energy: -55.928757 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: 2.840 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: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -296.592923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.592923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.592923 (E_RNA) where: Base-Base interactions energy: -201.344 where: short stacking energy: -90.449 Base-Backbone interact. energy: -0.002 local terms energy: -95.247218 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -288.410089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.410089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.410089 (E_RNA) where: Base-Base interactions energy: -186.621 where: short stacking energy: -87.392 Base-Backbone interact. energy: -0.810 local terms energy: -100.979119 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -286.186449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.186449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.186449 (E_RNA) where: Base-Base interactions energy: -197.984 where: short stacking energy: -74.459 Base-Backbone interact. energy: -0.001 local terms energy: -88.201094 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -22.273 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: 230 Temperature: 1.050000 Total energy: -270.886261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.886261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.886261 (E_RNA) where: Base-Base interactions energy: -187.253 where: short stacking energy: -83.370 Base-Backbone interact. energy: -0.020 local terms energy: -83.613548 where: bonds (distance) C4'-P energy: -9.525 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -228.748854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.748854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.748854 (E_RNA) where: Base-Base interactions energy: -150.475 where: short stacking energy: -71.615 Base-Backbone interact. energy: -0.572 local terms energy: -77.702158 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -215.435769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.435769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.435769 (E_RNA) where: Base-Base interactions energy: -136.410 where: short stacking energy: -72.029 Base-Backbone interact. energy: -0.090 local terms energy: -78.935183 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -17.247 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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -111.693316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.693316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.693316 (E_RNA) where: Base-Base interactions energy: -41.727 where: short stacking energy: -39.456 Base-Backbone interact. energy: -0.512 local terms energy: -69.454254 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -8.488 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: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -103.907959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.907959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.907959 (E_RNA) where: Base-Base interactions energy: -40.948 where: short stacking energy: -39.346 Base-Backbone interact. energy: 1.263 local terms energy: -64.222961 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -9.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -88.932661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.932661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.932661 (E_RNA) where: Base-Base interactions energy: -32.284 where: short stacking energy: -25.858 Base-Backbone interact. energy: 0.307 local terms energy: -56.955989 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -94.315613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.315613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.315613 (E_RNA) where: Base-Base interactions energy: -28.442 where: short stacking energy: -28.442 Base-Backbone interact. energy: -0.022 local terms energy: -65.851956 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -295.216702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.216702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.216702 (E_RNA) where: Base-Base interactions energy: -194.707 where: short stacking energy: -87.522 Base-Backbone interact. energy: 0.295 local terms energy: -100.804879 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -297.428005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.428005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.428005 (E_RNA) where: Base-Base interactions energy: -204.576 where: short stacking energy: -94.395 Base-Backbone interact. energy: 0.059 local terms energy: -92.911005 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -278.858983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.858983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.858983 (E_RNA) where: Base-Base interactions energy: -184.060 where: short stacking energy: -86.988 Base-Backbone interact. energy: -0.015 local terms energy: -94.784034 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -285.479115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.479115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.479115 (E_RNA) where: Base-Base interactions energy: -195.050 where: short stacking energy: -83.527 Base-Backbone interact. energy: 0.959 local terms energy: -91.388471 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -219.603282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.603282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.603282 (E_RNA) where: Base-Base interactions energy: -143.612 where: short stacking energy: -65.847 Base-Backbone interact. energy: -1.345 local terms energy: -74.646657 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -15.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -223.690204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.690204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.690204 (E_RNA) where: Base-Base interactions energy: -147.301 where: short stacking energy: -63.082 Base-Backbone interact. energy: -0.227 local terms energy: -76.161598 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -12.073 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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -129.512046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.512046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.512046 (E_RNA) where: Base-Base interactions energy: -51.354 where: short stacking energy: -51.354 Base-Backbone interact. energy: -0.008 local terms energy: -78.150515 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -15.325 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: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -108.842457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.842457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.842457 (E_RNA) where: Base-Base interactions energy: -52.273 where: short stacking energy: -50.361 Base-Backbone interact. energy: -0.390 local terms energy: -56.179517 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -3.760 tors. eta vs tors. theta energy: -9.849 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: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -100.093963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.093963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.093963 (E_RNA) where: Base-Base interactions energy: -41.424 where: short stacking energy: -39.867 Base-Backbone interact. energy: -0.181 local terms energy: -58.489088 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -12.061 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -7.001 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: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -98.854060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.854060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.854060 (E_RNA) where: Base-Base interactions energy: -38.255 where: short stacking energy: -25.419 Base-Backbone interact. energy: 0.006 local terms energy: -60.604544 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -4.844 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: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -298.908796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.908796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.908796 (E_RNA) where: Base-Base interactions energy: -201.494 where: short stacking energy: -93.634 Base-Backbone interact. energy: -0.055 local terms energy: -97.359643 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -26.595 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: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -294.749864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.749864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.749864 (E_RNA) where: Base-Base interactions energy: -199.494 where: short stacking energy: -76.300 Base-Backbone interact. energy: -0.593 local terms energy: -94.663108 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -283.734485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.734485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.734485 (E_RNA) where: Base-Base interactions energy: -191.440 where: short stacking energy: -84.146 Base-Backbone interact. energy: -0.156 local terms energy: -92.138921 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -25.881 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: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -280.087172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.087172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.087172 (E_RNA) where: Base-Base interactions energy: -187.027 where: short stacking energy: -83.184 Base-Backbone interact. energy: -0.017 local terms energy: -93.042795 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -23.742 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: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -220.545767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.545767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.545767 (E_RNA) where: Base-Base interactions energy: -140.508 where: short stacking energy: -64.282 Base-Backbone interact. energy: -0.304 local terms energy: -79.734001 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -222.427458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.427458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.427458 (E_RNA) where: Base-Base interactions energy: -150.140 where: short stacking energy: -61.729 Base-Backbone interact. energy: -0.329 local terms energy: -71.958784 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -11.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -133.499086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.499086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.499086 (E_RNA) where: Base-Base interactions energy: -65.961 where: short stacking energy: -48.603 Base-Backbone interact. energy: -0.013 local terms energy: -67.525748 where: bonds (distance) C4'-P energy: -9.345 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -15.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -92.995719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.995719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.995719 (E_RNA) where: Base-Base interactions energy: -30.985 where: short stacking energy: -26.997 Base-Backbone interact. energy: 0.128 local terms energy: -62.138356 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -10.300 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -92.194859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.194859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.194859 (E_RNA) where: Base-Base interactions energy: -37.006 where: short stacking energy: -37.006 Base-Backbone interact. energy: -0.106 local terms energy: -55.082413 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -10.600 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -2.598 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: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -109.680188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.680188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.680188 (E_RNA) where: Base-Base interactions energy: -49.955 where: short stacking energy: -49.955 Base-Backbone interact. energy: -0.259 local terms energy: -59.465909 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -11.804 flat angles C4'-P-C4' energy: -10.930 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -299.462483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.462483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.462483 (E_RNA) where: Base-Base interactions energy: -199.319 where: short stacking energy: -87.705 Base-Backbone interact. energy: -0.012 local terms energy: -100.130922 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -294.645058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.645058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.645058 (E_RNA) where: Base-Base interactions energy: -194.271 where: short stacking energy: -93.054 Base-Backbone interact. energy: -0.318 local terms energy: -100.056227 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -28.305 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: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -296.065343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.065343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.065343 (E_RNA) where: Base-Base interactions energy: -206.210 where: short stacking energy: -86.105 Base-Backbone interact. energy: -0.002 local terms energy: -89.853689 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -25.756 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: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -284.932753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.932753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.932753 (E_RNA) where: Base-Base interactions energy: -193.505 where: short stacking energy: -91.161 Base-Backbone interact. energy: -0.001 local terms energy: -91.427240 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -217.686126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.686126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.686126 (E_RNA) where: Base-Base interactions energy: -146.978 where: short stacking energy: -78.496 Base-Backbone interact. energy: -1.079 local terms energy: -69.628897 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -8.751 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -18.068 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -216.086950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.086950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.086950 (E_RNA) where: Base-Base interactions energy: -140.129 where: short stacking energy: -53.658 Base-Backbone interact. energy: -0.980 local terms energy: -74.977298 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -11.033 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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -116.038454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.038454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.038454 (E_RNA) where: Base-Base interactions energy: -58.158 where: short stacking energy: -26.655 Base-Backbone interact. energy: -0.438 local terms energy: -57.442190 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -11.167 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -11.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -106.048444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.048444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.048444 (E_RNA) where: Base-Base interactions energy: -52.806 where: short stacking energy: -38.679 Base-Backbone interact. energy: -0.144 local terms energy: -53.098875 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: 2.269 tors. eta vs tors. theta energy: -8.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -108.952339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.952339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.952339 (E_RNA) where: Base-Base interactions energy: -45.778 where: short stacking energy: -45.282 Base-Backbone interact. energy: -1.342 local terms energy: -61.832596 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -2.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -82.376723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.376723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.376723 (E_RNA) where: Base-Base interactions energy: -27.389 where: short stacking energy: -18.937 Base-Backbone interact. energy: -0.992 local terms energy: -53.995808 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: 1.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -303.606977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.606977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.606977 (E_RNA) where: Base-Base interactions energy: -204.372 where: short stacking energy: -91.326 Base-Backbone interact. energy: 0.822 local terms energy: -100.057335 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -26.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -297.096199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.096199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.096199 (E_RNA) where: Base-Base interactions energy: -201.080 where: short stacking energy: -91.402 Base-Backbone interact. energy: -0.001 local terms energy: -96.014908 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -27.619 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -275.172364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.172364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.172364 (E_RNA) where: Base-Base interactions energy: -187.982 where: short stacking energy: -81.133 Base-Backbone interact. energy: 0.227 local terms energy: -87.416588 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -277.847454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.847454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.847454 (E_RNA) where: Base-Base interactions energy: -185.952 where: short stacking energy: -82.769 Base-Backbone interact. energy: -0.153 local terms energy: -91.741880 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -26.383 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: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -193.135983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.135983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.135983 (E_RNA) where: Base-Base interactions energy: -127.465 where: short stacking energy: -49.261 Base-Backbone interact. energy: -0.544 local terms energy: -65.126203 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -12.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -200.436174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.436174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.436174 (E_RNA) where: Base-Base interactions energy: -128.395 where: short stacking energy: -58.883 Base-Backbone interact. energy: -0.793 local terms energy: -71.247986 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -12.490 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -11.015 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: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -92.828551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.828551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.828551 (E_RNA) where: Base-Base interactions energy: -25.381 where: short stacking energy: -25.203 Base-Backbone interact. energy: -0.053 local terms energy: -67.394654 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -4.480 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: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -101.020718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.020718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.020718 (E_RNA) where: Base-Base interactions energy: -47.117 where: short stacking energy: -44.429 Base-Backbone interact. energy: -0.144 local terms energy: -53.759519 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -92.014750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.014750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.014750 (E_RNA) where: Base-Base interactions energy: -38.703 where: short stacking energy: -15.244 Base-Backbone interact. energy: -1.270 local terms energy: -52.041913 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: 5.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -95.850031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.850031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.850031 (E_RNA) where: Base-Base interactions energy: -41.608 where: short stacking energy: -35.387 Base-Backbone interact. energy: -0.176 local terms energy: -54.066467 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: 1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -299.449959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.449959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.449959 (E_RNA) where: Base-Base interactions energy: -198.160 where: short stacking energy: -92.536 Base-Backbone interact. energy: -0.059 local terms energy: -101.230341 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -289.160213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.160213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.160213 (E_RNA) where: Base-Base interactions energy: -198.222 where: short stacking energy: -83.123 Base-Backbone interact. energy: 1.345 local terms energy: -92.282814 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -287.921120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.921120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.921120 (E_RNA) where: Base-Base interactions energy: -195.456 where: short stacking energy: -81.949 Base-Backbone interact. energy: -0.190 local terms energy: -92.274993 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -10.789 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -271.970011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.970011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.970011 (E_RNA) where: Base-Base interactions energy: -184.023 where: short stacking energy: -83.439 Base-Backbone interact. energy: -0.145 local terms energy: -87.802181 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -219.896310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.896310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.896310 (E_RNA) where: Base-Base interactions energy: -147.455 where: short stacking energy: -65.443 Base-Backbone interact. energy: -0.807 local terms energy: -71.633891 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -14.428 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: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -207.508658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.508658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.508658 (E_RNA) where: Base-Base interactions energy: -127.921 where: short stacking energy: -52.233 Base-Backbone interact. energy: -0.457 local terms energy: -79.131150 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -10.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -105.158149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.158149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.158149 (E_RNA) where: Base-Base interactions energy: -37.902 where: short stacking energy: -30.081 Base-Backbone interact. energy: -0.460 local terms energy: -66.795956 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -161.115240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.115240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.115240 (E_RNA) where: Base-Base interactions energy: -93.958 where: short stacking energy: -35.559 Base-Backbone interact. energy: -1.512 local terms energy: -65.645306 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -5.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -90.895985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.895985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.895985 (E_RNA) where: Base-Base interactions energy: -37.443 where: short stacking energy: -27.913 Base-Backbone interact. energy: -0.264 local terms energy: -53.188372 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -85.715051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.715051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.715051 (E_RNA) where: Base-Base interactions energy: -36.487 where: short stacking energy: -27.632 Base-Backbone interact. energy: 2.056 local terms energy: -51.284353 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: 1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -299.407273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.407273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.407273 (E_RNA) where: Base-Base interactions energy: -204.275 where: short stacking energy: -92.576 Base-Backbone interact. energy: -0.002 local terms energy: -95.130614 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -293.632176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.632176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.632176 (E_RNA) where: Base-Base interactions energy: -208.596 where: short stacking energy: -86.773 Base-Backbone interact. energy: -0.002 local terms energy: -85.034791 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -276.452433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.452433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.452433 (E_RNA) where: Base-Base interactions energy: -182.879 where: short stacking energy: -86.104 Base-Backbone interact. energy: -0.007 local terms energy: -93.566732 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -277.023562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.023562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.023562 (E_RNA) where: Base-Base interactions energy: -190.405 where: short stacking energy: -87.499 Base-Backbone interact. energy: -0.173 local terms energy: -86.445830 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -21.220 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: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -219.324573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.324573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.324573 (E_RNA) where: Base-Base interactions energy: -145.919 where: short stacking energy: -59.499 Base-Backbone interact. energy: -0.528 local terms energy: -72.877566 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -9.468 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: 236 Temperature: 1.150000 Total energy: -205.687123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.687123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.687123 (E_RNA) where: Base-Base interactions energy: -131.476 where: short stacking energy: -57.161 Base-Backbone interact. energy: -0.422 local terms energy: -73.788668 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -14.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -205.439024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.439024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.439024 (E_RNA) where: Base-Base interactions energy: -137.416 where: short stacking energy: -64.385 Base-Backbone interact. energy: -0.689 local terms energy: -67.334236 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -8.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -92.990121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.990121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.990121 (E_RNA) where: Base-Base interactions energy: -30.121 where: short stacking energy: -30.121 Base-Backbone interact. energy: -0.090 local terms energy: -62.778824 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -7.698 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -10.699 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: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -86.521879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.521879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.521879 (E_RNA) where: Base-Base interactions energy: -23.201 where: short stacking energy: -23.201 Base-Backbone interact. energy: -0.286 local terms energy: -63.034951 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -84.803515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.803515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.803515 (E_RNA) where: Base-Base interactions energy: -34.768 where: short stacking energy: -32.174 Base-Backbone interact. energy: -0.484 local terms energy: -49.551898 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -10.047 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -297.970185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.970185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.970185 (E_RNA) where: Base-Base interactions energy: -200.548 where: short stacking energy: -89.156 Base-Backbone interact. energy: -0.004 local terms energy: -97.418368 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -294.396325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.396325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.396325 (E_RNA) where: Base-Base interactions energy: -201.838 where: short stacking energy: -83.204 Base-Backbone interact. energy: -0.002 local terms energy: -92.556636 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -275.061465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.061465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.061465 (E_RNA) where: Base-Base interactions energy: -180.575 where: short stacking energy: -87.199 Base-Backbone interact. energy: -0.637 local terms energy: -93.849386 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -267.435017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.435017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.435017 (E_RNA) where: Base-Base interactions energy: -177.269 where: short stacking energy: -77.657 Base-Backbone interact. energy: 0.556 local terms energy: -90.722446 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -225.503093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.503093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.503093 (E_RNA) where: Base-Base interactions energy: -144.805 where: short stacking energy: -59.274 Base-Backbone interact. energy: -0.482 local terms energy: -80.216203 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -16.846 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: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -209.754622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.754622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.754622 (E_RNA) where: Base-Base interactions energy: -142.946 where: short stacking energy: -65.326 Base-Backbone interact. energy: -0.393 local terms energy: -66.415390 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -12.807 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: 237 Temperature: 1.200000 Total energy: -201.093021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.093021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.093021 (E_RNA) where: Base-Base interactions energy: -133.261 where: short stacking energy: -44.394 Base-Backbone interact. energy: -0.206 local terms energy: -67.626292 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -156.724539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.724539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.724539 (E_RNA) where: Base-Base interactions energy: -103.770 where: short stacking energy: -51.654 Base-Backbone interact. energy: -0.180 local terms energy: -52.775103 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -11.793 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -2.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -114.035689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.035689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.035689 (E_RNA) where: Base-Base interactions energy: -50.722 where: short stacking energy: -46.877 Base-Backbone interact. energy: 0.940 local terms energy: -64.253268 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -10.034 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -5.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -90.213393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.213393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.213393 (E_RNA) where: Base-Base interactions energy: -34.056 where: short stacking energy: -31.532 Base-Backbone interact. energy: -0.313 local terms energy: -55.844437 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -9.234 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -0.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -301.843160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.843160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.843160 (E_RNA) where: Base-Base interactions energy: -202.271 where: short stacking energy: -93.021 Base-Backbone interact. energy: -0.826 local terms energy: -98.746673 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -297.089164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.089164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.089164 (E_RNA) where: Base-Base interactions energy: -205.630 where: short stacking energy: -83.654 Base-Backbone interact. energy: -0.048 local terms energy: -91.410732 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -24.211 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: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -285.440098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.440098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.440098 (E_RNA) where: Base-Base interactions energy: -193.574 where: short stacking energy: -88.035 Base-Backbone interact. energy: -0.003 local terms energy: -91.863081 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -238.832130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.832130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.832130 (E_RNA) where: Base-Base interactions energy: -164.575 where: short stacking energy: -66.345 Base-Backbone interact. energy: -0.015 local terms energy: -74.242064 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -11.240 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -234.758992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.758992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.758992 (E_RNA) where: Base-Base interactions energy: -155.246 where: short stacking energy: -64.141 Base-Backbone interact. energy: -0.357 local terms energy: -79.156173 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -202.349011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.349011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.349011 (E_RNA) where: Base-Base interactions energy: -132.007 where: short stacking energy: -53.316 Base-Backbone interact. energy: -0.793 local terms energy: -69.548912 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -181.069579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.069579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.069579 (E_RNA) where: Base-Base interactions energy: -117.384 where: short stacking energy: -49.418 Base-Backbone interact. energy: -0.400 local terms energy: -63.285557 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -179.799252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.799252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.799252 (E_RNA) where: Base-Base interactions energy: -112.046 where: short stacking energy: -54.126 Base-Backbone interact. energy: -1.033 local terms energy: -66.720602 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -11.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -95.143846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.143846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.143846 (E_RNA) where: Base-Base interactions energy: -50.391 where: short stacking energy: -38.945 Base-Backbone interact. energy: -0.154 local terms energy: -44.599166 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -9.450 flat angles P-C4'-P energy: 1.015 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -92.632499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.632499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.632499 (E_RNA) where: Base-Base interactions energy: -31.635 where: short stacking energy: -19.189 Base-Backbone interact. energy: -0.396 local terms energy: -60.602161 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -10.442 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -298.894960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.894960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.894960 (E_RNA) where: Base-Base interactions energy: -198.361 where: short stacking energy: -90.848 Base-Backbone interact. energy: -0.588 local terms energy: -99.946921 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -27.441 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: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -294.176493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.176493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.176493 (E_RNA) where: Base-Base interactions energy: -205.217 where: short stacking energy: -88.815 Base-Backbone interact. energy: -0.006 local terms energy: -88.953329 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -289.882890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.882890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.882890 (E_RNA) where: Base-Base interactions energy: -198.572 where: short stacking energy: -92.193 Base-Backbone interact. energy: -0.286 local terms energy: -91.024403 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -238.084198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.084198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.084198 (E_RNA) where: Base-Base interactions energy: -154.623 where: short stacking energy: -71.971 Base-Backbone interact. energy: -0.835 local terms energy: -82.626534 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -17.285 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: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -265.905333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.905333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.905333 (E_RNA) where: Base-Base interactions energy: -172.831 where: short stacking energy: -79.997 Base-Backbone interact. energy: -0.173 local terms energy: -92.900520 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -24.075 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: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -206.959921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.959921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.959921 (E_RNA) where: Base-Base interactions energy: -139.402 where: short stacking energy: -54.606 Base-Backbone interact. energy: -0.622 local terms energy: -66.936828 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -7.088 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -214.854342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.854342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.854342 (E_RNA) where: Base-Base interactions energy: -140.683 where: short stacking energy: -51.276 Base-Backbone interact. energy: -0.079 local terms energy: -74.092181 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -13.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -200.924185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.924185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.924185 (E_RNA) where: Base-Base interactions energy: -131.090 where: short stacking energy: -55.552 Base-Backbone interact. energy: -0.351 local terms energy: -69.484144 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -94.948315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.948315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.948315 (E_RNA) where: Base-Base interactions energy: -30.934 where: short stacking energy: -30.209 Base-Backbone interact. energy: -0.163 local terms energy: -63.851055 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -3.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -94.240558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.240558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.240558 (E_RNA) where: Base-Base interactions energy: -48.878 where: short stacking energy: -27.903 Base-Backbone interact. energy: -0.861 local terms energy: -44.501417 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -4.846 flat angles P-C4'-P energy: -4.243 tors. eta vs tors. theta energy: -5.163 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: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -301.241530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.241530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.241530 (E_RNA) where: Base-Base interactions energy: -217.532 where: short stacking energy: -89.986 Base-Backbone interact. energy: -0.352 local terms energy: -83.358251 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -22.046 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: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -293.234541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.234541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.234541 (E_RNA) where: Base-Base interactions energy: -202.576 where: short stacking energy: -86.854 Base-Backbone interact. energy: 0.456 local terms energy: -91.114401 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -289.248958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.248958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.248958 (E_RNA) where: Base-Base interactions energy: -201.950 where: short stacking energy: -90.349 Base-Backbone interact. energy: -0.495 local terms energy: -86.804053 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -22.395 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: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -241.492815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.492815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.492815 (E_RNA) where: Base-Base interactions energy: -155.902 where: short stacking energy: -71.614 Base-Backbone interact. energy: -0.649 local terms energy: -84.941678 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -17.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -282.534626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.534626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.534626 (E_RNA) where: Base-Base interactions energy: -193.546 where: short stacking energy: -87.861 Base-Backbone interact. energy: -0.001 local terms energy: -88.987601 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -183.047322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.047322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.047322 (E_RNA) where: Base-Base interactions energy: -111.413 where: short stacking energy: -50.752 Base-Backbone interact. energy: -0.284 local terms energy: -71.350752 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -8.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -213.271434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.271434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.271434 (E_RNA) where: Base-Base interactions energy: -143.139 where: short stacking energy: -65.252 Base-Backbone interact. energy: -0.131 local terms energy: -70.002316 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -11.299 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: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -202.214825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.214825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.214825 (E_RNA) where: Base-Base interactions energy: -128.488 where: short stacking energy: -51.870 Base-Backbone interact. energy: -0.087 local terms energy: -73.639083 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -10.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -90.684540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.684540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.684540 (E_RNA) where: Base-Base interactions energy: -37.606 where: short stacking energy: -35.261 Base-Backbone interact. energy: -0.569 local terms energy: -52.509464 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -0.253 tors. eta vs tors. theta energy: -6.622 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: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -85.370320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.370320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.370320 (E_RNA) where: Base-Base interactions energy: -25.748 where: short stacking energy: -25.748 Base-Backbone interact. energy: -0.251 local terms energy: -59.371670 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -306.190245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.190245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.190245 (E_RNA) where: Base-Base interactions energy: -213.655 where: short stacking energy: -84.291 Base-Backbone interact. energy: -0.363 local terms energy: -92.171756 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -26.416 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: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -285.289502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.289502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.289502 (E_RNA) where: Base-Base interactions energy: -184.208 where: short stacking energy: -86.152 Base-Backbone interact. energy: -0.012 local terms energy: -101.069619 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -28.016 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: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -274.246623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.246623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.246623 (E_RNA) where: Base-Base interactions energy: -184.600 where: short stacking energy: -83.378 Base-Backbone interact. energy: -0.008 local terms energy: -89.638362 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -278.199679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.199679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.199679 (E_RNA) where: Base-Base interactions energy: -189.733 where: short stacking energy: -82.995 Base-Backbone interact. energy: -0.002 local terms energy: -88.465184 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -26.085 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: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -238.497255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.497255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.497255 (E_RNA) where: Base-Base interactions energy: -153.785 where: short stacking energy: -72.569 Base-Backbone interact. energy: -1.453 local terms energy: -83.259281 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -18.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -231.696577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.696577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.696577 (E_RNA) where: Base-Base interactions energy: -148.114 where: short stacking energy: -64.736 Base-Backbone interact. energy: -0.101 local terms energy: -83.481068 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -210.857757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.857757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.857757 (E_RNA) where: Base-Base interactions energy: -146.003 where: short stacking energy: -73.817 Base-Backbone interact. energy: 0.234 local terms energy: -65.088358 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -13.570 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: 241 Temperature: 1.250000 Total energy: -197.724337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.724337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.724337 (E_RNA) where: Base-Base interactions energy: -126.760 where: short stacking energy: -54.471 Base-Backbone interact. energy: -0.210 local terms energy: -70.754481 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -4.065 tors. eta vs tors. theta energy: -12.570 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: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -94.579292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.579292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.579292 (E_RNA) where: Base-Base interactions energy: -30.322 where: short stacking energy: -26.069 Base-Backbone interact. energy: 0.108 local terms energy: -64.365128 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -8.320 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: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -99.403552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.403552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.403552 (E_RNA) where: Base-Base interactions energy: -43.102 where: short stacking energy: -41.938 Base-Backbone interact. energy: 0.795 local terms energy: -57.096881 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -300.778246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.778246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.778246 (E_RNA) where: Base-Base interactions energy: -201.789 where: short stacking energy: -84.574 Base-Backbone interact. energy: -0.233 local terms energy: -98.756120 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -293.335252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.335252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.335252 (E_RNA) where: Base-Base interactions energy: -193.384 where: short stacking energy: -93.097 Base-Backbone interact. energy: -1.181 local terms energy: -98.770089 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -28.530 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: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -288.575387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.575387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.575387 (E_RNA) where: Base-Base interactions energy: -195.572 where: short stacking energy: -86.005 Base-Backbone interact. energy: -0.132 local terms energy: -92.871125 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -291.776387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.776387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.776387 (E_RNA) where: Base-Base interactions energy: -198.343 where: short stacking energy: -92.913 Base-Backbone interact. energy: -0.167 local terms energy: -93.267036 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -242.689509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.689509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.689509 (E_RNA) where: Base-Base interactions energy: -167.320 where: short stacking energy: -80.068 Base-Backbone interact. energy: 0.541 local terms energy: -75.910790 where: bonds (distance) C4'-P energy: -10.280 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -21.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -210.916862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.916862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.916862 (E_RNA) where: Base-Base interactions energy: -139.571 where: short stacking energy: -56.012 Base-Backbone interact. energy: -0.488 local terms energy: -70.858777 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -7.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -204.813137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.813137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.813137 (E_RNA) where: Base-Base interactions energy: -139.275 where: short stacking energy: -56.585 Base-Backbone interact. energy: 0.917 local terms energy: -66.455153 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -10.087 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -11.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -191.287085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.287085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.287085 (E_RNA) where: Base-Base interactions energy: -130.302 where: short stacking energy: -62.664 Base-Backbone interact. energy: -0.270 local terms energy: -60.715218 where: bonds (distance) C4'-P energy: -1.078 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -14.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -103.189667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.189667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.189667 (E_RNA) where: Base-Base interactions energy: -45.371 where: short stacking energy: -45.371 Base-Backbone interact. energy: -0.140 local terms energy: -57.678759 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -11.456 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -7.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -87.813041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.813041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.813041 (E_RNA) where: Base-Base interactions energy: -30.263 where: short stacking energy: -30.229 Base-Backbone interact. energy: 0.507 local terms energy: -58.057471 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -9.717 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -295.559126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.559126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.559126 (E_RNA) where: Base-Base interactions energy: -202.349 where: short stacking energy: -87.363 Base-Backbone interact. energy: -0.102 local terms energy: -93.107965 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -292.285447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.285447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.285447 (E_RNA) where: Base-Base interactions energy: -198.270 where: short stacking energy: -90.494 Base-Backbone interact. energy: -0.003 local terms energy: -94.012995 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -299.994906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.994906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.994906 (E_RNA) where: Base-Base interactions energy: -203.486 where: short stacking energy: -84.926 Base-Backbone interact. energy: -0.329 local terms energy: -96.179499 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -285.315987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.315987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.315987 (E_RNA) where: Base-Base interactions energy: -190.885 where: short stacking energy: -93.107 Base-Backbone interact. energy: -0.181 local terms energy: -94.250164 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -26.020 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: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -234.121827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.121827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.121827 (E_RNA) where: Base-Base interactions energy: -157.364 where: short stacking energy: -70.812 Base-Backbone interact. energy: -0.140 local terms energy: -76.617035 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -17.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -223.371035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.371035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.371035 (E_RNA) where: Base-Base interactions energy: -149.102 where: short stacking energy: -62.785 Base-Backbone interact. energy: 1.506 local terms energy: -75.775616 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -202.014686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.014686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.014686 (E_RNA) where: Base-Base interactions energy: -133.642 where: short stacking energy: -53.612 Base-Backbone interact. energy: -0.176 local terms energy: -68.196570 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -11.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -170.080673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.080673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.080673 (E_RNA) where: Base-Base interactions energy: -101.572 where: short stacking energy: -54.459 Base-Backbone interact. energy: -0.005 local terms energy: -68.503699 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -12.706 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: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -98.573711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.573711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.573711 (E_RNA) where: Base-Base interactions energy: -40.134 where: short stacking energy: -31.941 Base-Backbone interact. energy: -0.198 local terms energy: -58.241796 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -88.292220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.292220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.292220 (E_RNA) where: Base-Base interactions energy: -31.260 where: short stacking energy: -31.260 Base-Backbone interact. energy: -0.247 local terms energy: -56.784958 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -9.960 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: 0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -300.320347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.320347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.320347 (E_RNA) where: Base-Base interactions energy: -209.617 where: short stacking energy: -85.954 Base-Backbone interact. energy: -0.809 local terms energy: -89.894470 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -285.356279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.356279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.356279 (E_RNA) where: Base-Base interactions energy: -190.765 where: short stacking energy: -89.551 Base-Backbone interact. energy: -0.001 local terms energy: -94.590047 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -296.990968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.990968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.990968 (E_RNA) where: Base-Base interactions energy: -203.169 where: short stacking energy: -82.149 Base-Backbone interact. energy: -0.001 local terms energy: -93.821100 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -282.988766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.988766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.988766 (E_RNA) where: Base-Base interactions energy: -193.146 where: short stacking energy: -88.055 Base-Backbone interact. energy: -0.009 local terms energy: -89.834174 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -258.736611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.736611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.736611 (E_RNA) where: Base-Base interactions energy: -168.712 where: short stacking energy: -79.636 Base-Backbone interact. energy: -0.006 local terms energy: -90.018630 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -23.237 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: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -212.775823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.775823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.775823 (E_RNA) where: Base-Base interactions energy: -136.793 where: short stacking energy: -53.176 Base-Backbone interact. energy: -0.967 local terms energy: -75.015641 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -11.587 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: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -209.855641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.855641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.855641 (E_RNA) where: Base-Base interactions energy: -146.259 where: short stacking energy: -59.396 Base-Backbone interact. energy: -0.113 local terms energy: -63.483466 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -11.435 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -13.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -193.689252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.689252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.689252 (E_RNA) where: Base-Base interactions energy: -123.161 where: short stacking energy: -56.505 Base-Backbone interact. energy: -1.022 local terms energy: -69.506732 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -96.933773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.933773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.933773 (E_RNA) where: Base-Base interactions energy: -29.329 where: short stacking energy: -28.794 Base-Backbone interact. energy: -0.219 local terms energy: -67.385083 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -1.997 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: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -82.233078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.233078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.233078 (E_RNA) where: Base-Base interactions energy: -29.433 where: short stacking energy: -28.599 Base-Backbone interact. energy: -0.021 local terms energy: -52.778452 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -9.257 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -5.093 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: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -304.820166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.820166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.820166 (E_RNA) where: Base-Base interactions energy: -205.151 where: short stacking energy: -86.400 Base-Backbone interact. energy: -0.171 local terms energy: -99.498565 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -24.878 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: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -302.444155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.444155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.444155 (E_RNA) where: Base-Base interactions energy: -213.083 where: short stacking energy: -89.815 Base-Backbone interact. energy: -0.202 local terms energy: -89.159711 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -25.492 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: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -286.569652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.569652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.569652 (E_RNA) where: Base-Base interactions energy: -200.668 where: short stacking energy: -89.619 Base-Backbone interact. energy: -0.001 local terms energy: -85.900739 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -287.779625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.779625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.779625 (E_RNA) where: Base-Base interactions energy: -196.597 where: short stacking energy: -86.138 Base-Backbone interact. energy: -0.013 local terms energy: -91.170126 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -11.363 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: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -240.152208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.152208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.152208 (E_RNA) where: Base-Base interactions energy: -157.530 where: short stacking energy: -73.255 Base-Backbone interact. energy: -0.007 local terms energy: -82.615404 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -223.987755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.987755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.987755 (E_RNA) where: Base-Base interactions energy: -153.460 where: short stacking energy: -69.102 Base-Backbone interact. energy: -0.182 local terms energy: -70.346229 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -13.070 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: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -202.451649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.451649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.451649 (E_RNA) where: Base-Base interactions energy: -136.201 where: short stacking energy: -57.128 Base-Backbone interact. energy: -0.997 local terms energy: -65.253482 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -14.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -209.438197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.438197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.438197 (E_RNA) where: Base-Base interactions energy: -124.855 where: short stacking energy: -57.180 Base-Backbone interact. energy: -0.354 local terms energy: -84.228649 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -89.737138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.737138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.737138 (E_RNA) where: Base-Base interactions energy: -27.361 where: short stacking energy: -25.287 Base-Backbone interact. energy: -0.046 local terms energy: -62.329885 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -93.670834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.670834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.670834 (E_RNA) where: Base-Base interactions energy: -33.493 where: short stacking energy: -32.707 Base-Backbone interact. energy: 3.102 local terms energy: -63.280524 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -4.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -300.445893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.445893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.445893 (E_RNA) where: Base-Base interactions energy: -207.972 where: short stacking energy: -85.219 Base-Backbone interact. energy: -0.004 local terms energy: -92.470590 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -22.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -293.571816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.571816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.571816 (E_RNA) where: Base-Base interactions energy: -198.823 where: short stacking energy: -81.456 Base-Backbone interact. energy: -0.579 local terms energy: -94.169263 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -286.975622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.975622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.975622 (E_RNA) where: Base-Base interactions energy: -197.242 where: short stacking energy: -91.368 Base-Backbone interact. energy: -0.001 local terms energy: -89.732518 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -25.701 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: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -282.720921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.720921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.720921 (E_RNA) where: Base-Base interactions energy: -195.808 where: short stacking energy: -93.917 Base-Backbone interact. energy: 0.177 local terms energy: -87.090053 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -215.991824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.991824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.991824 (E_RNA) where: Base-Base interactions energy: -147.791 where: short stacking energy: -61.463 Base-Backbone interact. energy: -0.031 local terms energy: -68.169708 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -14.208 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: 246 Temperature: 1.150000 Total energy: -247.253742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.253742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.253742 (E_RNA) where: Base-Base interactions energy: -161.013 where: short stacking energy: -71.196 Base-Backbone interact. energy: -0.078 local terms energy: -86.163153 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -24.015 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: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -203.919749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.919749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.919749 (E_RNA) where: Base-Base interactions energy: -128.942 where: short stacking energy: -60.918 Base-Backbone interact. energy: -0.093 local terms energy: -74.884496 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -14.633 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: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -203.806607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.806607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.806607 (E_RNA) where: Base-Base interactions energy: -138.573 where: short stacking energy: -60.464 Base-Backbone interact. energy: -0.122 local terms energy: -65.112004 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -10.946 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -11.431 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: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -88.770369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.770369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.770369 (E_RNA) where: Base-Base interactions energy: -35.627 where: short stacking energy: -35.291 Base-Backbone interact. energy: -0.186 local terms energy: -52.957224 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: 1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -90.574307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.574307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.574307 (E_RNA) where: Base-Base interactions energy: -33.186 where: short stacking energy: -28.792 Base-Backbone interact. energy: -0.024 local terms energy: -57.363858 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -11.388 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -6.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -296.769424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.769424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.769424 (E_RNA) where: Base-Base interactions energy: -208.591 where: short stacking energy: -83.497 Base-Backbone interact. energy: -0.015 local terms energy: -88.163405 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -22.592 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: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -305.117178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.117178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.117178 (E_RNA) where: Base-Base interactions energy: -211.238 where: short stacking energy: -88.215 Base-Backbone interact. energy: -0.332 local terms energy: -93.547612 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -289.569005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.569005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.569005 (E_RNA) where: Base-Base interactions energy: -195.123 where: short stacking energy: -89.935 Base-Backbone interact. energy: -0.280 local terms energy: -94.165725 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -25.226 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: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -284.420355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.420355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.420355 (E_RNA) where: Base-Base interactions energy: -196.460 where: short stacking energy: -88.921 Base-Backbone interact. energy: -0.787 local terms energy: -87.173889 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -215.802373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.802373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.802373 (E_RNA) where: Base-Base interactions energy: -139.010 where: short stacking energy: -63.089 Base-Backbone interact. energy: -0.542 local terms energy: -76.250696 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -261.188087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.188087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.188087 (E_RNA) where: Base-Base interactions energy: -176.592 where: short stacking energy: -78.904 Base-Backbone interact. energy: -2.289 local terms energy: -82.307015 where: bonds (distance) C4'-P energy: -10.823 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -199.982185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.982185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.982185 (E_RNA) where: Base-Base interactions energy: -123.601 where: short stacking energy: -60.576 Base-Backbone interact. energy: -0.622 local terms energy: -75.759539 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -201.099587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.099587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.099587 (E_RNA) where: Base-Base interactions energy: -127.506 where: short stacking energy: -54.088 Base-Backbone interact. energy: -0.069 local terms energy: -73.524688 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -92.124237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.124237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.124237 (E_RNA) where: Base-Base interactions energy: -36.140 where: short stacking energy: -36.740 Base-Backbone interact. energy: 0.011 local terms energy: -55.995128 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -6.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -85.672034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.672034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.672034 (E_RNA) where: Base-Base interactions energy: -24.088 where: short stacking energy: -24.139 Base-Backbone interact. energy: -0.338 local terms energy: -61.246366 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -2.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -302.637485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.637485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.637485 (E_RNA) where: Base-Base interactions energy: -208.222 where: short stacking energy: -89.293 Base-Backbone interact. energy: -0.078 local terms energy: -94.337920 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -292.713926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.713926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.713926 (E_RNA) where: Base-Base interactions energy: -201.528 where: short stacking energy: -84.901 Base-Backbone interact. energy: -0.096 local terms energy: -91.090003 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -283.898653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.898653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.898653 (E_RNA) where: Base-Base interactions energy: -193.576 where: short stacking energy: -88.962 Base-Backbone interact. energy: -0.017 local terms energy: -90.306370 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -24.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -281.537797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.537797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.537797 (E_RNA) where: Base-Base interactions energy: -186.632 where: short stacking energy: -81.940 Base-Backbone interact. energy: -0.031 local terms energy: -94.874197 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -269.612478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.612478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.612478 (E_RNA) where: Base-Base interactions energy: -181.468 where: short stacking energy: -78.966 Base-Backbone interact. energy: -0.183 local terms energy: -87.961546 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -20.889 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: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -209.886078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.886078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.886078 (E_RNA) where: Base-Base interactions energy: -135.573 where: short stacking energy: -56.870 Base-Backbone interact. energy: -0.199 local terms energy: -74.113975 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -13.284 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: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -200.825901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.825901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.825901 (E_RNA) where: Base-Base interactions energy: -130.508 where: short stacking energy: -62.279 Base-Backbone interact. energy: 1.508 local terms energy: -71.825415 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -181.633294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.633294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.633294 (E_RNA) where: Base-Base interactions energy: -111.379 where: short stacking energy: -54.086 Base-Backbone interact. energy: -0.352 local terms energy: -69.901999 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -93.217395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.217395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.217395 (E_RNA) where: Base-Base interactions energy: -36.922 where: short stacking energy: -36.922 Base-Backbone interact. energy: 0.351 local terms energy: -56.646268 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -88.697940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.697940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.697940 (E_RNA) where: Base-Base interactions energy: -31.415 where: short stacking energy: -27.004 Base-Backbone interact. energy: -0.256 local terms energy: -57.027595 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -10.945 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -6.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -306.357685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.357685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.357685 (E_RNA) where: Base-Base interactions energy: -216.618 where: short stacking energy: -89.454 Base-Backbone interact. energy: -0.014 local terms energy: -89.725322 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -299.697133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.697133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.697133 (E_RNA) where: Base-Base interactions energy: -209.962 where: short stacking energy: -88.317 Base-Backbone interact. energy: -0.736 local terms energy: -88.999360 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -26.584 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: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -280.091617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.091617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.091617 (E_RNA) where: Base-Base interactions energy: -191.131 where: short stacking energy: -77.165 Base-Backbone interact. energy: -0.765 local terms energy: -88.195221 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -16.290 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: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -282.621666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.621666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.621666 (E_RNA) where: Base-Base interactions energy: -193.689 where: short stacking energy: -76.568 Base-Backbone interact. energy: -0.119 local terms energy: -88.813282 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -24.159 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: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -288.635622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.635622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.635622 (E_RNA) where: Base-Base interactions energy: -191.623 where: short stacking energy: -88.299 Base-Backbone interact. energy: -0.012 local terms energy: -97.000527 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -26.558 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: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -215.952024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.952024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.952024 (E_RNA) where: Base-Base interactions energy: -144.795 where: short stacking energy: -66.887 Base-Backbone interact. energy: -0.064 local terms energy: -71.093338 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -4.889 tors. eta vs tors. theta energy: -20.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -214.960679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.960679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.960679 (E_RNA) where: Base-Base interactions energy: -139.638 where: short stacking energy: -66.265 Base-Backbone interact. energy: -0.175 local terms energy: -75.147932 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -11.295 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -202.501039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.501039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.501039 (E_RNA) where: Base-Base interactions energy: -120.487 where: short stacking energy: -58.350 Base-Backbone interact. energy: -1.016 local terms energy: -80.997949 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -18.625 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: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -95.768203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.768203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.768203 (E_RNA) where: Base-Base interactions energy: -34.047 where: short stacking energy: -27.289 Base-Backbone interact. energy: 0.449 local terms energy: -62.170838 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -82.142136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.142136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.142136 (E_RNA) where: Base-Base interactions energy: -23.539 where: short stacking energy: -21.683 Base-Backbone interact. energy: -0.092 local terms energy: -58.511342 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: 0.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -297.333653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.333653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.333653 (E_RNA) where: Base-Base interactions energy: -204.698 where: short stacking energy: -83.390 Base-Backbone interact. energy: 0.728 local terms energy: -93.363230 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -25.353 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: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -297.191269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.191269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.191269 (E_RNA) where: Base-Base interactions energy: -205.068 where: short stacking energy: -86.713 Base-Backbone interact. energy: 0.425 local terms energy: -92.548367 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -283.366986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.366986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.366986 (E_RNA) where: Base-Base interactions energy: -191.143 where: short stacking energy: -81.980 Base-Backbone interact. energy: -0.070 local terms energy: -92.154107 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -281.217359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.217359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.217359 (E_RNA) where: Base-Base interactions energy: -199.960 where: short stacking energy: -88.115 Base-Backbone interact. energy: -0.438 local terms energy: -80.818971 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -25.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -266.054559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.054559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.054559 (E_RNA) where: Base-Base interactions energy: -177.820 where: short stacking energy: -73.688 Base-Backbone interact. energy: -0.084 local terms energy: -88.150564 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -21.633 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: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -201.471091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.471091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.471091 (E_RNA) where: Base-Base interactions energy: -122.971 where: short stacking energy: -52.349 Base-Backbone interact. energy: -0.083 local terms energy: -78.416387 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -11.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -211.654701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.654701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.654701 (E_RNA) where: Base-Base interactions energy: -146.081 where: short stacking energy: -63.016 Base-Backbone interact. energy: -0.203 local terms energy: -65.369929 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -11.835 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -15.088 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: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -160.937417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.937417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.937417 (E_RNA) where: Base-Base interactions energy: -96.187 where: short stacking energy: -50.559 Base-Backbone interact. energy: -0.374 local terms energy: -64.376509 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -6.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -99.866427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.866427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.866427 (E_RNA) where: Base-Base interactions energy: -38.342 where: short stacking energy: -36.597 Base-Backbone interact. energy: -0.040 local terms energy: -61.484743 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -87.545345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.545345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.545345 (E_RNA) where: Base-Base interactions energy: -32.303 where: short stacking energy: -29.489 Base-Backbone interact. energy: 0.283 local terms energy: -55.524629 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -3.988 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -304.204814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.204814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.204814 (E_RNA) where: Base-Base interactions energy: -209.404 where: short stacking energy: -91.195 Base-Backbone interact. energy: -0.023 local terms energy: -94.777963 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -299.522232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.522232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.522232 (E_RNA) where: Base-Base interactions energy: -204.592 where: short stacking energy: -79.169 Base-Backbone interact. energy: 0.721 local terms energy: -95.651876 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -293.995059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.995059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.995059 (E_RNA) where: Base-Base interactions energy: -203.077 where: short stacking energy: -84.263 Base-Backbone interact. energy: -0.416 local terms energy: -90.501989 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -271.436373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.436373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.436373 (E_RNA) where: Base-Base interactions energy: -180.529 where: short stacking energy: -83.550 Base-Backbone interact. energy: -0.176 local terms energy: -90.731742 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -26.097 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: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -278.264508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.264508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.264508 (E_RNA) where: Base-Base interactions energy: -185.362 where: short stacking energy: -89.641 Base-Backbone interact. energy: -0.195 local terms energy: -92.707651 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -11.203 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -220.772455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.772455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.772455 (E_RNA) where: Base-Base interactions energy: -148.852 where: short stacking energy: -71.740 Base-Backbone interact. energy: -0.172 local terms energy: -71.749012 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -19.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -214.398527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.398527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.398527 (E_RNA) where: Base-Base interactions energy: -137.533 where: short stacking energy: -62.626 Base-Backbone interact. energy: -1.042 local terms energy: -75.822762 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -11.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -99.527709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.527709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.527709 (E_RNA) where: Base-Base interactions energy: -39.382 where: short stacking energy: -39.382 Base-Backbone interact. energy: -0.149 local terms energy: -59.996943 where: bonds (distance) C4'-P energy: -11.133 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -9.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -171.682670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.682670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.682670 (E_RNA) where: Base-Base interactions energy: -100.184 where: short stacking energy: -54.282 Base-Backbone interact. energy: -0.239 local terms energy: -71.259622 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -9.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -87.034362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.034362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.034362 (E_RNA) where: Base-Base interactions energy: -26.050 where: short stacking energy: -20.887 Base-Backbone interact. energy: -0.247 local terms energy: -60.737812 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -7.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -300.411910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.411910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.411910 (E_RNA) where: Base-Base interactions energy: -213.165 where: short stacking energy: -84.107 Base-Backbone interact. energy: -0.007 local terms energy: -87.239698 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -25.022 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: 252 Temperature: 0.950000 Total energy: -293.727388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.727388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.727388 (E_RNA) where: Base-Base interactions energy: -197.356 where: short stacking energy: -85.829 Base-Backbone interact. energy: -0.021 local terms energy: -96.350810 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -24.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -288.765386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.765386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.765386 (E_RNA) where: Base-Base interactions energy: -198.957 where: short stacking energy: -86.671 Base-Backbone interact. energy: -0.005 local terms energy: -89.802928 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -272.560281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.560281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.560281 (E_RNA) where: Base-Base interactions energy: -181.302 where: short stacking energy: -84.600 Base-Backbone interact. energy: -0.000 local terms energy: -91.258130 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -25.072 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: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -274.015659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.015659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.015659 (E_RNA) where: Base-Base interactions energy: -182.482 where: short stacking energy: -81.883 Base-Backbone interact. energy: -0.744 local terms energy: -90.789763 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -216.664245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.664245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.664245 (E_RNA) where: Base-Base interactions energy: -146.997 where: short stacking energy: -72.431 Base-Backbone interact. energy: -0.041 local terms energy: -69.626417 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -194.543871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.543871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.543871 (E_RNA) where: Base-Base interactions energy: -129.581 where: short stacking energy: -52.492 Base-Backbone interact. energy: -0.338 local terms energy: -64.624644 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -11.309 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -10.307 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: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -108.297575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.297575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.297575 (E_RNA) where: Base-Base interactions energy: -43.844 where: short stacking energy: -43.844 Base-Backbone interact. energy: -0.106 local terms energy: -64.348363 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -4.729 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -13.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -132.235092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.235092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.235092 (E_RNA) where: Base-Base interactions energy: -74.415 where: short stacking energy: -35.708 Base-Backbone interact. energy: -1.885 local terms energy: -55.935237 where: bonds (distance) C4'-P energy: -9.125 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -129.572326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.572326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.572326 (E_RNA) where: Base-Base interactions energy: -69.947 where: short stacking energy: -36.732 Base-Backbone interact. energy: -0.093 local terms energy: -59.531940 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -1.825 tors. eta vs tors. theta energy: -7.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -300.232093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.232093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.232093 (E_RNA) where: Base-Base interactions energy: -210.444 where: short stacking energy: -81.611 Base-Backbone interact. energy: 0.446 local terms energy: -90.234303 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -289.233230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.233230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.233230 (E_RNA) where: Base-Base interactions energy: -202.213 where: short stacking energy: -81.999 Base-Backbone interact. energy: -1.605 local terms energy: -85.414873 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -23.176 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: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -286.307482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.307482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.307482 (E_RNA) where: Base-Base interactions energy: -198.819 where: short stacking energy: -89.766 Base-Backbone interact. energy: -0.668 local terms energy: -86.821148 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -282.474648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.474648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.474648 (E_RNA) where: Base-Base interactions energy: -196.337 where: short stacking energy: -82.721 Base-Backbone interact. energy: -0.667 local terms energy: -85.471048 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -268.168425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.168425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.168425 (E_RNA) where: Base-Base interactions energy: -179.314 where: short stacking energy: -80.745 Base-Backbone interact. energy: -0.157 local terms energy: -88.698260 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -213.609228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.609228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.609228 (E_RNA) where: Base-Base interactions energy: -136.323 where: short stacking energy: -67.088 Base-Backbone interact. energy: -0.687 local terms energy: -76.599443 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -16.079 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: 253 Temperature: 1.200000 Total energy: -166.304242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.304242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.304242 (E_RNA) where: Base-Base interactions energy: -103.216 where: short stacking energy: -54.925 Base-Backbone interact. energy: -0.174 local terms energy: -62.914344 where: bonds (distance) C4'-P energy: -10.764 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -12.335 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: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -135.388350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.388350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.388350 (E_RNA) where: Base-Base interactions energy: -73.292 where: short stacking energy: -39.837 Base-Backbone interact. energy: -0.258 local terms energy: -61.838097 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -93.079354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.079354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.079354 (E_RNA) where: Base-Base interactions energy: -38.066 where: short stacking energy: -21.103 Base-Backbone interact. energy: -0.448 local terms energy: -54.565162 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -1.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -84.870947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.870947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.870947 (E_RNA) where: Base-Base interactions energy: -40.466 where: short stacking energy: -29.695 Base-Backbone interact. energy: -0.213 local terms energy: -44.191245 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -10.059 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: 0.428 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: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -303.434432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.434432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.434432 (E_RNA) where: Base-Base interactions energy: -202.225 where: short stacking energy: -86.067 Base-Backbone interact. energy: -0.142 local terms energy: -101.067306 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -295.182468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.182468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.182468 (E_RNA) where: Base-Base interactions energy: -198.939 where: short stacking energy: -86.361 Base-Backbone interact. energy: -0.001 local terms energy: -96.242114 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -285.976248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.976248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.976248 (E_RNA) where: Base-Base interactions energy: -197.809 where: short stacking energy: -83.770 Base-Backbone interact. energy: -0.601 local terms energy: -87.566029 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -24.489 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: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -290.976304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.976304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.976304 (E_RNA) where: Base-Base interactions energy: -204.547 where: short stacking energy: -81.264 Base-Backbone interact. energy: -0.969 local terms energy: -85.459780 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -21.931 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: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -287.993309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.993309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.993309 (E_RNA) where: Base-Base interactions energy: -195.541 where: short stacking energy: -87.351 Base-Backbone interact. energy: -0.010 local terms energy: -92.442836 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -203.730368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.730368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.730368 (E_RNA) where: Base-Base interactions energy: -133.370 where: short stacking energy: -57.132 Base-Backbone interact. energy: -0.317 local terms energy: -70.042440 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -10.215 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: 254 Temperature: 1.200000 Total energy: -173.568058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.568058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.568058 (E_RNA) where: Base-Base interactions energy: -102.759 where: short stacking energy: -59.839 Base-Backbone interact. energy: -0.195 local terms energy: -70.613471 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -10.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -98.756402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.756402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.756402 (E_RNA) where: Base-Base interactions energy: -36.444 where: short stacking energy: -33.050 Base-Backbone interact. energy: -0.042 local terms energy: -62.270495 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -4.939 tors. eta vs tors. theta energy: -6.036 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: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -100.905342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.905342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.905342 (E_RNA) where: Base-Base interactions energy: -45.564 where: short stacking energy: -40.154 Base-Backbone interact. energy: -0.132 local terms energy: -55.208815 where: bonds (distance) C4'-P energy: -7.609 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -7.680 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: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -81.393895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.393895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.393895 (E_RNA) where: Base-Base interactions energy: -29.382 where: short stacking energy: -21.449 Base-Backbone interact. energy: 0.114 local terms energy: -52.125860 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: 3.577 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: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -311.103692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.103692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.103692 (E_RNA) where: Base-Base interactions energy: -210.386 where: short stacking energy: -86.711 Base-Backbone interact. energy: -0.003 local terms energy: -100.714599 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -302.869566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.869566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.869566 (E_RNA) where: Base-Base interactions energy: -207.291 where: short stacking energy: -85.334 Base-Backbone interact. energy: -0.484 local terms energy: -95.094752 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -25.971 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: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -299.519523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.519523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.519523 (E_RNA) where: Base-Base interactions energy: -207.872 where: short stacking energy: -83.970 Base-Backbone interact. energy: -0.009 local terms energy: -91.638287 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -290.959641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.959641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.959641 (E_RNA) where: Base-Base interactions energy: -192.742 where: short stacking energy: -88.409 Base-Backbone interact. energy: -0.003 local terms energy: -98.214935 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -26.738 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: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -265.355099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.355099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.355099 (E_RNA) where: Base-Base interactions energy: -179.829 where: short stacking energy: -69.950 Base-Backbone interact. energy: -0.263 local terms energy: -85.262401 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -214.421087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.421087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.421087 (E_RNA) where: Base-Base interactions energy: -144.789 where: short stacking energy: -62.223 Base-Backbone interact. energy: -0.064 local terms energy: -69.568367 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -10.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -192.965102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.965102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.965102 (E_RNA) where: Base-Base interactions energy: -116.945 where: short stacking energy: -47.366 Base-Backbone interact. energy: -0.122 local terms energy: -75.897895 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -12.493 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: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -103.465180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.465180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.465180 (E_RNA) where: Base-Base interactions energy: -47.534 where: short stacking energy: -36.268 Base-Backbone interact. energy: -0.197 local terms energy: -55.733580 where: bonds (distance) C4'-P energy: -11.447 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -5.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -92.035050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.035050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.035050 (E_RNA) where: Base-Base interactions energy: -38.241 where: short stacking energy: -27.028 Base-Backbone interact. energy: -0.418 local terms energy: -53.376355 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: 0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -93.939266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.939266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.939266 (E_RNA) where: Base-Base interactions energy: -43.024 where: short stacking energy: -29.750 Base-Backbone interact. energy: -0.115 local terms energy: -50.799816 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -8.556 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -304.969040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.969040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.969040 (E_RNA) where: Base-Base interactions energy: -212.043 where: short stacking energy: -90.592 Base-Backbone interact. energy: -0.001 local terms energy: -92.924438 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -26.465 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: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -302.540061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.540061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.540061 (E_RNA) where: Base-Base interactions energy: -212.861 where: short stacking energy: -89.715 Base-Backbone interact. energy: -0.369 local terms energy: -89.310046 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -25.575 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: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -290.128826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.128826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.128826 (E_RNA) where: Base-Base interactions energy: -192.686 where: short stacking energy: -84.906 Base-Backbone interact. energy: -0.001 local terms energy: -97.442495 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -26.809 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: 256 Temperature: 1.050000 Total energy: -284.221442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.221442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.221442 (E_RNA) where: Base-Base interactions energy: -198.347 where: short stacking energy: -85.139 Base-Backbone interact. energy: -0.138 local terms energy: -85.736782 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -294.875294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.875294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.875294 (E_RNA) where: Base-Base interactions energy: -201.397 where: short stacking energy: -85.657 Base-Backbone interact. energy: -0.001 local terms energy: -93.477345 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -26.624 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: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -211.067340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.067340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.067340 (E_RNA) where: Base-Base interactions energy: -135.605 where: short stacking energy: -60.455 Base-Backbone interact. energy: -1.176 local terms energy: -74.286730 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -164.163416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.163416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.163416 (E_RNA) where: Base-Base interactions energy: -100.434 where: short stacking energy: -45.625 Base-Backbone interact. energy: -1.163 local terms energy: -62.565900 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -6.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -95.927259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.927259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.927259 (E_RNA) where: Base-Base interactions energy: -35.790 where: short stacking energy: -35.790 Base-Backbone interact. energy: -0.211 local terms energy: -59.926667 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -10.319 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -98.879140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.879140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.879140 (E_RNA) where: Base-Base interactions energy: -37.644 where: short stacking energy: -36.089 Base-Backbone interact. energy: -0.169 local terms energy: -61.066441 where: bonds (distance) C4'-P energy: -10.262 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -74.933617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.933617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.933617 (E_RNA) where: Base-Base interactions energy: -23.017 where: short stacking energy: -20.728 Base-Backbone interact. energy: 1.706 local terms energy: -53.622694 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: 2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -300.445389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.445389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.445389 (E_RNA) where: Base-Base interactions energy: -208.975 where: short stacking energy: -82.679 Base-Backbone interact. energy: -0.324 local terms energy: -91.146028 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -24.162 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: 257 Temperature: 0.950000 Total energy: -294.625536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.625536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.625536 (E_RNA) where: Base-Base interactions energy: -206.572 where: short stacking energy: -88.534 Base-Backbone interact. energy: -0.005 local terms energy: -88.047903 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -297.285453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.285453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.285453 (E_RNA) where: Base-Base interactions energy: -197.877 where: short stacking energy: -89.196 Base-Backbone interact. energy: -1.059 local terms energy: -98.350322 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -292.773181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.773181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.773181 (E_RNA) where: Base-Base interactions energy: -200.642 where: short stacking energy: -81.104 Base-Backbone interact. energy: 1.286 local terms energy: -93.417591 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -283.392994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.392994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.392994 (E_RNA) where: Base-Base interactions energy: -187.768 where: short stacking energy: -76.945 Base-Backbone interact. energy: -0.325 local terms energy: -95.300502 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -207.730513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.730513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.730513 (E_RNA) where: Base-Base interactions energy: -133.262 where: short stacking energy: -57.871 Base-Backbone interact. energy: -0.105 local terms energy: -74.363609 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -16.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -161.974812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.974812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.974812 (E_RNA) where: Base-Base interactions energy: -102.395 where: short stacking energy: -51.602 Base-Backbone interact. energy: -0.117 local terms energy: -59.462776 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -94.420792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.420792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.420792 (E_RNA) where: Base-Base interactions energy: -35.848 where: short stacking energy: -32.163 Base-Backbone interact. energy: -0.108 local terms energy: -58.464451 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: 1.579 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: 257 Temperature: 1.300000 Total energy: -93.223027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.223027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.223027 (E_RNA) where: Base-Base interactions energy: -34.499 where: short stacking energy: -34.111 Base-Backbone interact. energy: -0.115 local terms energy: -58.609895 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -5.827 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: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -88.323618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.323618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.323618 (E_RNA) where: Base-Base interactions energy: -30.426 where: short stacking energy: -30.426 Base-Backbone interact. energy: -0.162 local terms energy: -57.735905 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -296.529113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.529113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.529113 (E_RNA) where: Base-Base interactions energy: -201.514 where: short stacking energy: -85.504 Base-Backbone interact. energy: -0.009 local terms energy: -95.006725 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -306.223655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.223655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.223655 (E_RNA) where: Base-Base interactions energy: -214.121 where: short stacking energy: -92.421 Base-Backbone interact. energy: -0.098 local terms energy: -92.005295 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -8.851 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -292.719233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.719233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.719233 (E_RNA) where: Base-Base interactions energy: -204.737 where: short stacking energy: -83.940 Base-Backbone interact. energy: -0.001 local terms energy: -87.981241 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -270.975154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.975154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.975154 (E_RNA) where: Base-Base interactions energy: -183.460 where: short stacking energy: -80.659 Base-Backbone interact. energy: -0.436 local terms energy: -87.079737 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -23.471 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: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -277.076104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.076104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.076104 (E_RNA) where: Base-Base interactions energy: -193.482 where: short stacking energy: -84.960 Base-Backbone interact. energy: -0.018 local terms energy: -83.576189 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -204.415149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.415149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.415149 (E_RNA) where: Base-Base interactions energy: -129.058 where: short stacking energy: -54.299 Base-Backbone interact. energy: -0.027 local terms energy: -75.329311 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -14.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -188.907529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.907529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.907529 (E_RNA) where: Base-Base interactions energy: -115.122 where: short stacking energy: -48.601 Base-Backbone interact. energy: -0.135 local terms energy: -73.650796 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -15.421 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: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -96.042878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.042878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.042878 (E_RNA) where: Base-Base interactions energy: -56.378 where: short stacking energy: -31.879 Base-Backbone interact. energy: -0.333 local terms energy: -39.332100 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -10.617 flat angles C4'-P-C4' energy: -9.564 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -100.389249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.389249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.389249 (E_RNA) where: Base-Base interactions energy: -40.393 where: short stacking energy: -29.412 Base-Backbone interact. energy: -1.311 local terms energy: -58.684640 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -6.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -85.267558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.267558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.267558 (E_RNA) where: Base-Base interactions energy: -30.642 where: short stacking energy: -22.586 Base-Backbone interact. energy: -0.162 local terms energy: -54.463890 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: 0.240 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: 259 Temperature: 0.900000 Total energy: -299.482537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.482537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.482537 (E_RNA) where: Base-Base interactions energy: -207.250 where: short stacking energy: -94.084 Base-Backbone interact. energy: -0.022 local terms energy: -92.210596 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -23.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -290.519538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.519538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.519538 (E_RNA) where: Base-Base interactions energy: -198.075 where: short stacking energy: -88.343 Base-Backbone interact. energy: -0.197 local terms energy: -92.247582 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -22.947 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: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -293.178363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.178363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.178363 (E_RNA) where: Base-Base interactions energy: -199.289 where: short stacking energy: -90.406 Base-Backbone interact. energy: 0.404 local terms energy: -94.293902 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -283.710138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.710138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.710138 (E_RNA) where: Base-Base interactions energy: -193.169 where: short stacking energy: -80.093 Base-Backbone interact. energy: 0.069 local terms energy: -90.610233 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -243.739504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.739504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.739504 (E_RNA) where: Base-Base interactions energy: -162.360 where: short stacking energy: -68.502 Base-Backbone interact. energy: -0.512 local terms energy: -80.867381 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -20.717 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: 259 Temperature: 1.150000 Total energy: -205.837356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.837356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.837356 (E_RNA) where: Base-Base interactions energy: -143.803 where: short stacking energy: -68.677 Base-Backbone interact. energy: 0.439 local terms energy: -62.473107 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -9.277 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -12.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -202.160220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.160220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.160220 (E_RNA) where: Base-Base interactions energy: -131.147 where: short stacking energy: -54.477 Base-Backbone interact. energy: -0.224 local terms energy: -70.789439 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -8.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -100.168204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.168204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.168204 (E_RNA) where: Base-Base interactions energy: -40.757 where: short stacking energy: -22.874 Base-Backbone interact. energy: -0.185 local terms energy: -59.226514 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: 2.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -93.191264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.191264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.191264 (E_RNA) where: Base-Base interactions energy: -34.893 where: short stacking energy: -25.790 Base-Backbone interact. energy: 0.071 local terms energy: -58.369599 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -90.560993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.560993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.560993 (E_RNA) where: Base-Base interactions energy: -34.677 where: short stacking energy: -34.542 Base-Backbone interact. energy: 0.052 local terms energy: -55.935966 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: 1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -292.537763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.537763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.537763 (E_RNA) where: Base-Base interactions energy: -196.617 where: short stacking energy: -87.865 Base-Backbone interact. energy: -0.428 local terms energy: -95.492327 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -294.110349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.110349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.110349 (E_RNA) where: Base-Base interactions energy: -201.657 where: short stacking energy: -83.856 Base-Backbone interact. energy: -0.403 local terms energy: -92.051189 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -25.170 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: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -273.627228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.627228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.627228 (E_RNA) where: Base-Base interactions energy: -188.099 where: short stacking energy: -88.080 Base-Backbone interact. energy: -0.008 local terms energy: -85.520435 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -9.590 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -267.512881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.512881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.512881 (E_RNA) where: Base-Base interactions energy: -188.461 where: short stacking energy: -80.681 Base-Backbone interact. energy: -0.126 local terms energy: -78.926536 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -19.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -225.461623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.461623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.461623 (E_RNA) where: Base-Base interactions energy: -139.124 where: short stacking energy: -67.266 Base-Backbone interact. energy: -0.509 local terms energy: -85.828984 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -17.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -270.574453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.574453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.574453 (E_RNA) where: Base-Base interactions energy: -175.081 where: short stacking energy: -82.719 Base-Backbone interact. energy: -1.891 local terms energy: -93.602660 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -190.982684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.982684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.982684 (E_RNA) where: Base-Base interactions energy: -122.743 where: short stacking energy: -54.102 Base-Backbone interact. energy: -0.257 local terms energy: -67.982565 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -11.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -111.428876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.428876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.428876 (E_RNA) where: Base-Base interactions energy: -42.521 where: short stacking energy: -39.205 Base-Backbone interact. energy: -0.005 local terms energy: -68.903249 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -11.474 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: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -113.954756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.954756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.954756 (E_RNA) where: Base-Base interactions energy: -60.507 where: short stacking energy: -22.900 Base-Backbone interact. energy: 0.091 local terms energy: -53.539253 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: 2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -90.109890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.109890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.109890 (E_RNA) where: Base-Base interactions energy: -40.241 where: short stacking energy: -28.532 Base-Backbone interact. energy: 0.053 local terms energy: -49.922639 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: 5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -299.825510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.825510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.825510 (E_RNA) where: Base-Base interactions energy: -209.441 where: short stacking energy: -88.976 Base-Backbone interact. energy: -0.685 local terms energy: -89.699505 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -294.954746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.954746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.954746 (E_RNA) where: Base-Base interactions energy: -196.671 where: short stacking energy: -91.041 Base-Backbone interact. energy: -0.001 local terms energy: -98.282849 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -27.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -295.621422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.621422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.621422 (E_RNA) where: Base-Base interactions energy: -202.066 where: short stacking energy: -83.065 Base-Backbone interact. energy: -0.003 local terms energy: -93.552818 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -211.123527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.123527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.123527 (E_RNA) where: Base-Base interactions energy: -138.113 where: short stacking energy: -55.119 Base-Backbone interact. energy: -0.306 local terms energy: -72.704413 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -14.634 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: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -272.618898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.618898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.618898 (E_RNA) where: Base-Base interactions energy: -184.777 where: short stacking energy: -78.727 Base-Backbone interact. energy: -1.177 local terms energy: -86.664385 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -10.104 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: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -235.538944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.538944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.538944 (E_RNA) where: Base-Base interactions energy: -152.098 where: short stacking energy: -72.345 Base-Backbone interact. energy: -0.304 local terms energy: -83.137551 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -23.263 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: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -196.727680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.727680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.727680 (E_RNA) where: Base-Base interactions energy: -119.142 where: short stacking energy: -56.925 Base-Backbone interact. energy: -0.926 local terms energy: -76.659501 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -94.765446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.765446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.765446 (E_RNA) where: Base-Base interactions energy: -35.464 where: short stacking energy: -35.464 Base-Backbone interact. energy: -0.502 local terms energy: -58.799316 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -1.589 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: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -99.682393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.682393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.682393 (E_RNA) where: Base-Base interactions energy: -42.475 where: short stacking energy: -27.241 Base-Backbone interact. energy: -1.142 local terms energy: -56.064646 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -96.249292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.249292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.249292 (E_RNA) where: Base-Base interactions energy: -40.679 where: short stacking energy: -31.129 Base-Backbone interact. energy: -0.422 local terms energy: -55.147869 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -0.540 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: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -295.051411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.051411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.051411 (E_RNA) where: Base-Base interactions energy: -197.768 where: short stacking energy: -90.593 Base-Backbone interact. energy: -0.000 local terms energy: -97.283667 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -26.985 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: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -293.614959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.614959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.614959 (E_RNA) where: Base-Base interactions energy: -205.375 where: short stacking energy: -85.580 Base-Backbone interact. energy: 0.721 local terms energy: -88.961349 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -22.668 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: 262 Temperature: 1.000000 Total energy: -284.294658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.294658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.294658 (E_RNA) where: Base-Base interactions energy: -189.848 where: short stacking energy: -81.661 Base-Backbone interact. energy: -0.148 local terms energy: -94.299400 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -224.972540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.972540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.972540 (E_RNA) where: Base-Base interactions energy: -143.545 where: short stacking energy: -62.854 Base-Backbone interact. energy: -0.271 local terms energy: -81.156473 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -273.453928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.453928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.453928 (E_RNA) where: Base-Base interactions energy: -187.308 where: short stacking energy: -85.219 Base-Backbone interact. energy: -0.076 local terms energy: -86.070494 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -228.923329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.923329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.923329 (E_RNA) where: Base-Base interactions energy: -154.068 where: short stacking energy: -64.546 Base-Backbone interact. energy: -0.034 local terms energy: -74.821973 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -15.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -203.406541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.406541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.406541 (E_RNA) where: Base-Base interactions energy: -138.476 where: short stacking energy: -66.099 Base-Backbone interact. energy: 1.179 local terms energy: -66.109363 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -10.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -105.816295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.816295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.816295 (E_RNA) where: Base-Base interactions energy: -51.642 where: short stacking energy: -37.048 Base-Backbone interact. energy: -0.138 local terms energy: -54.036443 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -10.961 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -104.118653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.118653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.118653 (E_RNA) where: Base-Base interactions energy: -45.336 where: short stacking energy: -45.336 Base-Backbone interact. energy: -0.131 local terms energy: -58.651622 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -8.914 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -10.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -99.306402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.306402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.306402 (E_RNA) where: Base-Base interactions energy: -42.125 where: short stacking energy: -34.848 Base-Backbone interact. energy: 1.663 local terms energy: -58.844448 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -302.902103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.902103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.902103 (E_RNA) where: Base-Base interactions energy: -207.514 where: short stacking energy: -93.962 Base-Backbone interact. energy: -0.002 local terms energy: -95.386242 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -296.406682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.406682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.406682 (E_RNA) where: Base-Base interactions energy: -207.346 where: short stacking energy: -85.488 Base-Backbone interact. energy: -0.007 local terms energy: -89.054021 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -23.135 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: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -285.019114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.019114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.019114 (E_RNA) where: Base-Base interactions energy: -192.531 where: short stacking energy: -86.480 Base-Backbone interact. energy: -0.284 local terms energy: -92.204912 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -280.159852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.159852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.159852 (E_RNA) where: Base-Base interactions energy: -191.193 where: short stacking energy: -89.506 Base-Backbone interact. energy: -0.097 local terms energy: -88.870779 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -25.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -226.696430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.696430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.696430 (E_RNA) where: Base-Base interactions energy: -139.639 where: short stacking energy: -72.095 Base-Backbone interact. energy: -0.096 local terms energy: -86.960966 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -209.453102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.453102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.453102 (E_RNA) where: Base-Base interactions energy: -135.425 where: short stacking energy: -69.834 Base-Backbone interact. energy: 0.720 local terms energy: -74.748071 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -15.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -197.262843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.262843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.262843 (E_RNA) where: Base-Base interactions energy: -126.207 where: short stacking energy: -50.202 Base-Backbone interact. energy: -1.075 local terms energy: -69.981203 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -106.796943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.796943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.796943 (E_RNA) where: Base-Base interactions energy: -45.798 where: short stacking energy: -42.462 Base-Backbone interact. energy: -0.069 local terms energy: -60.929862 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -103.341213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.341213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.341213 (E_RNA) where: Base-Base interactions energy: -44.552 where: short stacking energy: -24.342 Base-Backbone interact. energy: -0.782 local terms energy: -58.007124 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: -1.852 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: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -81.008342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.008342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.008342 (E_RNA) where: Base-Base interactions energy: -37.232 where: short stacking energy: -32.016 Base-Backbone interact. energy: 0.134 local terms energy: -43.910586 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -0.950 tors. eta vs tors. theta energy: -3.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -300.393407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.393407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.393407 (E_RNA) where: Base-Base interactions energy: -209.169 where: short stacking energy: -88.735 Base-Backbone interact. energy: -0.400 local terms energy: -90.824918 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -24.718 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: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -293.173837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.173837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.173837 (E_RNA) where: Base-Base interactions energy: -204.606 where: short stacking energy: -87.706 Base-Backbone interact. energy: -0.003 local terms energy: -88.564777 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -289.802862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.802862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.802862 (E_RNA) where: Base-Base interactions energy: -200.341 where: short stacking energy: -88.424 Base-Backbone interact. energy: -0.001 local terms energy: -89.460844 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -276.006014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.006014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.006014 (E_RNA) where: Base-Base interactions energy: -189.504 where: short stacking energy: -82.061 Base-Backbone interact. energy: -0.134 local terms energy: -86.367966 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -230.821610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.821610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.821610 (E_RNA) where: Base-Base interactions energy: -152.591 where: short stacking energy: -67.262 Base-Backbone interact. energy: -0.678 local terms energy: -77.552391 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -14.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -218.107769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.107769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.107769 (E_RNA) where: Base-Base interactions energy: -144.583 where: short stacking energy: -64.086 Base-Backbone interact. energy: -0.390 local terms energy: -73.135298 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -3.484 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -209.009288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.009288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.009288 (E_RNA) where: Base-Base interactions energy: -133.252 where: short stacking energy: -59.964 Base-Backbone interact. energy: -0.534 local terms energy: -75.222838 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -100.921684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.921684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.921684 (E_RNA) where: Base-Base interactions energy: -49.757 where: short stacking energy: -36.520 Base-Backbone interact. energy: 1.440 local terms energy: -52.605350 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -2.794 tors. eta vs tors. theta energy: -4.073 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: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -88.598109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.598109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.598109 (E_RNA) where: Base-Base interactions energy: -30.066 where: short stacking energy: -26.712 Base-Backbone interact. energy: -0.343 local terms energy: -58.188940 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -11.431 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -2.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -90.260080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.260080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.260080 (E_RNA) where: Base-Base interactions energy: -31.323 where: short stacking energy: -31.323 Base-Backbone interact. energy: -0.149 local terms energy: -58.787923 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: -4.071 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: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -297.734057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.734057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.734057 (E_RNA) where: Base-Base interactions energy: -201.572 where: short stacking energy: -87.972 Base-Backbone interact. energy: -0.008 local terms energy: -96.153528 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -292.908104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.908104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.908104 (E_RNA) where: Base-Base interactions energy: -199.710 where: short stacking energy: -91.591 Base-Backbone interact. energy: -0.000 local terms energy: -93.198075 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -288.979858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.979858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.979858 (E_RNA) where: Base-Base interactions energy: -198.058 where: short stacking energy: -77.838 Base-Backbone interact. energy: -0.148 local terms energy: -90.773801 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -242.786582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.786582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.786582 (E_RNA) where: Base-Base interactions energy: -160.954 where: short stacking energy: -70.926 Base-Backbone interact. energy: -0.531 local terms energy: -81.301399 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -18.877 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: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -269.370410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.370410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.370410 (E_RNA) where: Base-Base interactions energy: -191.340 where: short stacking energy: -90.179 Base-Backbone interact. energy: -0.001 local terms energy: -78.029591 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -215.670128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.670128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.670128 (E_RNA) where: Base-Base interactions energy: -139.158 where: short stacking energy: -64.755 Base-Backbone interact. energy: -0.132 local terms energy: -76.380343 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -14.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -199.436798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.436798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.436798 (E_RNA) where: Base-Base interactions energy: -124.949 where: short stacking energy: -60.710 Base-Backbone interact. energy: -0.910 local terms energy: -73.577982 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -13.824 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: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -94.123973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.123973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.123973 (E_RNA) where: Base-Base interactions energy: -40.211 where: short stacking energy: -36.887 Base-Backbone interact. energy: -0.134 local terms energy: -53.778916 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -1.297 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: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -81.462046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.462046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.462046 (E_RNA) where: Base-Base interactions energy: -29.177 where: short stacking energy: -28.331 Base-Backbone interact. energy: -0.387 local terms energy: -51.898355 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -9.314 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -1.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -85.803795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.803795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.803795 (E_RNA) where: Base-Base interactions energy: -35.939 where: short stacking energy: -24.578 Base-Backbone interact. energy: 1.524 local terms energy: -51.388182 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -10.881 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -4.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -297.754749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.754749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.754749 (E_RNA) where: Base-Base interactions energy: -197.258 where: short stacking energy: -91.695 Base-Backbone interact. energy: -0.004 local terms energy: -100.493362 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -26.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -293.465087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.465087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.465087 (E_RNA) where: Base-Base interactions energy: -197.625 where: short stacking energy: -80.480 Base-Backbone interact. energy: -0.009 local terms energy: -95.831649 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -290.092717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.092717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.092717 (E_RNA) where: Base-Base interactions energy: -198.796 where: short stacking energy: -82.644 Base-Backbone interact. energy: -0.087 local terms energy: -91.209148 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -246.075647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.075647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.075647 (E_RNA) where: Base-Base interactions energy: -160.336 where: short stacking energy: -67.413 Base-Backbone interact. energy: -0.570 local terms energy: -85.169618 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -268.885641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.885641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.885641 (E_RNA) where: Base-Base interactions energy: -174.588 where: short stacking energy: -84.723 Base-Backbone interact. energy: -0.001 local terms energy: -94.297010 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -219.190577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.190577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.190577 (E_RNA) where: Base-Base interactions energy: -142.887 where: short stacking energy: -64.071 Base-Backbone interact. energy: -0.017 local terms energy: -76.287098 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -190.361132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.361132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.361132 (E_RNA) where: Base-Base interactions energy: -117.340 where: short stacking energy: -50.971 Base-Backbone interact. energy: -0.708 local terms energy: -72.313412 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -12.355 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: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -97.000447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.000447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.000447 (E_RNA) where: Base-Base interactions energy: -38.379 where: short stacking energy: -29.874 Base-Backbone interact. energy: 1.514 local terms energy: -60.135941 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -112.366904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.366904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.366904 (E_RNA) where: Base-Base interactions energy: -49.911 where: short stacking energy: -47.692 Base-Backbone interact. energy: -0.299 local terms energy: -62.156633 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -11.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -82.889695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.889695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.889695 (E_RNA) where: Base-Base interactions energy: -31.956 where: short stacking energy: -25.207 Base-Backbone interact. energy: 1.093 local terms energy: -52.026577 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: 0.384 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -294.925095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.925095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.925095 (E_RNA) where: Base-Base interactions energy: -197.119 where: short stacking energy: -93.596 Base-Backbone interact. energy: -0.001 local terms energy: -97.805072 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -290.565686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.565686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.565686 (E_RNA) where: Base-Base interactions energy: -198.729 where: short stacking energy: -88.328 Base-Backbone interact. energy: -0.005 local terms energy: -91.831223 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -286.566363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.566363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.566363 (E_RNA) where: Base-Base interactions energy: -194.812 where: short stacking energy: -84.727 Base-Backbone interact. energy: -0.259 local terms energy: -91.495502 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -270.733200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.733200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.733200 (E_RNA) where: Base-Base interactions energy: -185.864 where: short stacking energy: -80.195 Base-Backbone interact. energy: -0.085 local terms energy: -84.785124 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -268.343838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.343838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.343838 (E_RNA) where: Base-Base interactions energy: -173.591 where: short stacking energy: -79.327 Base-Backbone interact. energy: 0.710 local terms energy: -95.463579 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -210.421147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.421147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.421147 (E_RNA) where: Base-Base interactions energy: -132.307 where: short stacking energy: -59.491 Base-Backbone interact. energy: -0.101 local terms energy: -78.012402 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -15.918 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: 267 Temperature: 1.200000 Total energy: -201.905901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.905901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.905901 (E_RNA) where: Base-Base interactions energy: -127.217 where: short stacking energy: -55.597 Base-Backbone interact. energy: -0.227 local terms energy: -74.461281 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -13.959 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: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -96.147088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.147088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.147088 (E_RNA) where: Base-Base interactions energy: -37.506 where: short stacking energy: -30.584 Base-Backbone interact. energy: -0.244 local terms energy: -58.396662 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -10.587 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: 0.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -137.400076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.400076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.400076 (E_RNA) where: Base-Base interactions energy: -67.447 where: short stacking energy: -33.321 Base-Backbone interact. energy: -0.527 local terms energy: -69.425797 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -7.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -86.150419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.150419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.150419 (E_RNA) where: Base-Base interactions energy: -27.970 where: short stacking energy: -23.834 Base-Backbone interact. energy: -0.028 local terms energy: -58.152696 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -299.700720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.700720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.700720 (E_RNA) where: Base-Base interactions energy: -202.628 where: short stacking energy: -92.912 Base-Backbone interact. energy: -0.001 local terms energy: -97.071982 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -287.388965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.388965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.388965 (E_RNA) where: Base-Base interactions energy: -193.104 where: short stacking energy: -93.236 Base-Backbone interact. energy: -0.328 local terms energy: -93.956736 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -283.756599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.756599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.756599 (E_RNA) where: Base-Base interactions energy: -187.143 where: short stacking energy: -90.312 Base-Backbone interact. energy: -0.067 local terms energy: -96.546209 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -283.606635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.606635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.606635 (E_RNA) where: Base-Base interactions energy: -194.558 where: short stacking energy: -86.798 Base-Backbone interact. energy: -0.209 local terms energy: -88.839680 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -266.462393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.462393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.462393 (E_RNA) where: Base-Base interactions energy: -184.198 where: short stacking energy: -77.311 Base-Backbone interact. energy: 1.014 local terms energy: -83.278489 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -22.422 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: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -189.484630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.484630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.484630 (E_RNA) where: Base-Base interactions energy: -126.281 where: short stacking energy: -56.972 Base-Backbone interact. energy: -0.276 local terms energy: -62.927762 where: bonds (distance) C4'-P energy: -8.373 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -208.123545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.123545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.123545 (E_RNA) where: Base-Base interactions energy: -138.668 where: short stacking energy: -52.764 Base-Backbone interact. energy: 0.625 local terms energy: -70.080327 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -11.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -104.442899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.442899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.442899 (E_RNA) where: Base-Base interactions energy: -41.438 where: short stacking energy: -41.438 Base-Backbone interact. energy: 0.823 local terms energy: -63.828098 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -126.830986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.830986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.830986 (E_RNA) where: Base-Base interactions energy: -76.730 where: short stacking energy: -41.696 Base-Backbone interact. energy: -0.584 local terms energy: -49.516733 where: bonds (distance) C4'-P energy: -1.947 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -3.887 tors. eta vs tors. theta energy: -12.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -86.144902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.144902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.144902 (E_RNA) where: Base-Base interactions energy: -29.145 where: short stacking energy: -26.777 Base-Backbone interact. energy: -0.310 local terms energy: -56.690396 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -299.000027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.000027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.000027 (E_RNA) where: Base-Base interactions energy: -196.144 where: short stacking energy: -89.306 Base-Backbone interact. energy: 0.341 local terms energy: -103.197029 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -27.254 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: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -298.227223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.227223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.227223 (E_RNA) where: Base-Base interactions energy: -201.284 where: short stacking energy: -94.538 Base-Backbone interact. energy: -0.003 local terms energy: -96.940196 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -297.284724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.284724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.284724 (E_RNA) where: Base-Base interactions energy: -203.731 where: short stacking energy: -94.253 Base-Backbone interact. energy: -2.150 local terms energy: -91.404540 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -280.928574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.928574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.928574 (E_RNA) where: Base-Base interactions energy: -187.427 where: short stacking energy: -85.735 Base-Backbone interact. energy: -0.001 local terms energy: -93.501492 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -264.484303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.484303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.484303 (E_RNA) where: Base-Base interactions energy: -170.008 where: short stacking energy: -76.541 Base-Backbone interact. energy: -0.011 local terms energy: -94.465741 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -12.988 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: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -212.974664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.974664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.974664 (E_RNA) where: Base-Base interactions energy: -138.860 where: short stacking energy: -58.599 Base-Backbone interact. energy: -0.091 local terms energy: -74.023586 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -14.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -164.857090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.857090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.857090 (E_RNA) where: Base-Base interactions energy: -94.356 where: short stacking energy: -38.726 Base-Backbone interact. energy: 0.370 local terms energy: -70.870474 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -5.719 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: 269 Temperature: 1.250000 Total energy: -117.214835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.214835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.214835 (E_RNA) where: Base-Base interactions energy: -58.528 where: short stacking energy: -35.159 Base-Backbone interact. energy: -0.031 local terms energy: -58.654932 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -90.673928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.673928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.673928 (E_RNA) where: Base-Base interactions energy: -43.317 where: short stacking energy: -36.478 Base-Backbone interact. energy: -0.665 local terms energy: -46.691961 where: bonds (distance) C4'-P energy: -9.863 bonds (distance) P-C4' energy: -8.237 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -90.445691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.445691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.445691 (E_RNA) where: Base-Base interactions energy: -24.287 where: short stacking energy: -24.754 Base-Backbone interact. energy: -0.629 local terms energy: -65.529549 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -295.453162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.453162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.453162 (E_RNA) where: Base-Base interactions energy: -195.194 where: short stacking energy: -91.329 Base-Backbone interact. energy: -0.180 local terms energy: -100.078417 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -290.287911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.287911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.287911 (E_RNA) where: Base-Base interactions energy: -195.488 where: short stacking energy: -90.354 Base-Backbone interact. energy: -0.418 local terms energy: -94.382488 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -292.464755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.464755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.464755 (E_RNA) where: Base-Base interactions energy: -196.093 where: short stacking energy: -88.834 Base-Backbone interact. energy: -0.553 local terms energy: -95.819190 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -26.951 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: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -267.882505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.882505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.882505 (E_RNA) where: Base-Base interactions energy: -176.534 where: short stacking energy: -80.368 Base-Backbone interact. energy: -0.003 local terms energy: -91.346004 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -270.309451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.309451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.309451 (E_RNA) where: Base-Base interactions energy: -189.656 where: short stacking energy: -92.345 Base-Backbone interact. energy: -0.853 local terms energy: -79.800792 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -24.434 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: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -174.965350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.965350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.965350 (E_RNA) where: Base-Base interactions energy: -106.467 where: short stacking energy: -40.759 Base-Backbone interact. energy: -0.571 local terms energy: -67.927882 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -7.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -171.302347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.302347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.302347 (E_RNA) where: Base-Base interactions energy: -98.465 where: short stacking energy: -39.302 Base-Backbone interact. energy: -0.674 local terms energy: -72.163861 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -7.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -104.029673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.029673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.029673 (E_RNA) where: Base-Base interactions energy: -43.293 where: short stacking energy: -39.113 Base-Backbone interact. energy: -0.172 local terms energy: -60.564795 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -12.176 flat angles P-C4'-P energy: -10.973 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: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -92.088983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.088983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.088983 (E_RNA) where: Base-Base interactions energy: -32.420 where: short stacking energy: -32.185 Base-Backbone interact. energy: -0.064 local terms energy: -59.604425 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -89.085396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.085396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.085396 (E_RNA) where: Base-Base interactions energy: -34.264 where: short stacking energy: -24.039 Base-Backbone interact. energy: -0.259 local terms energy: -54.561553 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -12.220 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -2.033 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: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -297.138091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.138091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.138091 (E_RNA) where: Base-Base interactions energy: -203.493 where: short stacking energy: -95.679 Base-Backbone interact. energy: -0.617 local terms energy: -93.028144 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -285.018175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.018175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.018175 (E_RNA) where: Base-Base interactions energy: -193.038 where: short stacking energy: -88.003 Base-Backbone interact. energy: 0.059 local terms energy: -92.038629 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -289.296995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.296995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.296995 (E_RNA) where: Base-Base interactions energy: -193.328 where: short stacking energy: -86.263 Base-Backbone interact. energy: -0.222 local terms energy: -95.747162 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -279.238907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.238907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.238907 (E_RNA) where: Base-Base interactions energy: -188.582 where: short stacking energy: -87.593 Base-Backbone interact. energy: -0.068 local terms energy: -90.589078 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -25.754 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: 271 Temperature: 1.100000 Total energy: -251.449296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.449296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.449296 (E_RNA) where: Base-Base interactions energy: -172.992 where: short stacking energy: -81.422 Base-Backbone interact. energy: -0.121 local terms energy: -78.335929 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -10.558 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: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -213.684258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.684258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.684258 (E_RNA) where: Base-Base interactions energy: -139.670 where: short stacking energy: -68.305 Base-Backbone interact. energy: -0.065 local terms energy: -73.949055 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -197.456927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.456927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.456927 (E_RNA) where: Base-Base interactions energy: -125.756 where: short stacking energy: -57.141 Base-Backbone interact. energy: -0.089 local terms energy: -71.612625 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -93.297997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.297997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.297997 (E_RNA) where: Base-Base interactions energy: -29.078 where: short stacking energy: -25.953 Base-Backbone interact. energy: -0.704 local terms energy: -63.516107 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -99.698645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.698645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.698645 (E_RNA) where: Base-Base interactions energy: -41.605 where: short stacking energy: -24.444 Base-Backbone interact. energy: -0.578 local terms energy: -57.515375 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -3.723 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: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -84.956310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.956310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.956310 (E_RNA) where: Base-Base interactions energy: -41.460 where: short stacking energy: -28.842 Base-Backbone interact. energy: -0.130 local terms energy: -43.365632 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -0.329 tors. eta vs tors. theta energy: -0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -299.385192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.385192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.385192 (E_RNA) where: Base-Base interactions energy: -203.351 where: short stacking energy: -87.944 Base-Backbone interact. energy: -0.014 local terms energy: -96.020168 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -25.330 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: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -292.473718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.473718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.473718 (E_RNA) where: Base-Base interactions energy: -201.962 where: short stacking energy: -87.931 Base-Backbone interact. energy: -0.001 local terms energy: -90.510999 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -26.111 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: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -294.949348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.949348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.949348 (E_RNA) where: Base-Base interactions energy: -200.500 where: short stacking energy: -89.529 Base-Backbone interact. energy: -0.009 local terms energy: -94.440280 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -276.012040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.012040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.012040 (E_RNA) where: Base-Base interactions energy: -185.709 where: short stacking energy: -85.735 Base-Backbone interact. energy: -0.612 local terms energy: -89.691643 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -274.558126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.558126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.558126 (E_RNA) where: Base-Base interactions energy: -183.743 where: short stacking energy: -85.049 Base-Backbone interact. energy: -0.001 local terms energy: -90.814035 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -27.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -210.123000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.123000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.123000 (E_RNA) where: Base-Base interactions energy: -142.605 where: short stacking energy: -59.240 Base-Backbone interact. energy: -0.362 local terms energy: -67.156727 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -5.979 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: 272 Temperature: 1.200000 Total energy: -205.330868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.330868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.330868 (E_RNA) where: Base-Base interactions energy: -143.131 where: short stacking energy: -59.374 Base-Backbone interact. energy: -0.216 local terms energy: -61.983863 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -11.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -91.268778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.268778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.268778 (E_RNA) where: Base-Base interactions energy: -29.568 where: short stacking energy: -29.371 Base-Backbone interact. energy: 0.235 local terms energy: -61.936024 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -8.528 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -100.435230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.435230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.435230 (E_RNA) where: Base-Base interactions energy: -51.494 where: short stacking energy: -31.186 Base-Backbone interact. energy: -0.489 local terms energy: -48.452838 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: 5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -84.431014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.431014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.431014 (E_RNA) where: Base-Base interactions energy: -31.318 where: short stacking energy: -24.811 Base-Backbone interact. energy: -1.066 local terms energy: -52.046118 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: 2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -303.048773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.048773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.048773 (E_RNA) where: Base-Base interactions energy: -209.573 where: short stacking energy: -94.842 Base-Backbone interact. energy: -0.024 local terms energy: -93.451105 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -288.521388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.521388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.521388 (E_RNA) where: Base-Base interactions energy: -195.474 where: short stacking energy: -93.891 Base-Backbone interact. energy: -0.001 local terms energy: -93.046162 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -27.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -283.295609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.295609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.295609 (E_RNA) where: Base-Base interactions energy: -191.680 where: short stacking energy: -88.411 Base-Backbone interact. energy: 1.097 local terms energy: -92.712609 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -289.140403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.140403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.140403 (E_RNA) where: Base-Base interactions energy: -195.937 where: short stacking energy: -88.564 Base-Backbone interact. energy: -0.009 local terms energy: -93.194223 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -244.152488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.152488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.152488 (E_RNA) where: Base-Base interactions energy: -166.207 where: short stacking energy: -69.609 Base-Backbone interact. energy: -0.002 local terms energy: -77.943520 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -206.439926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.439926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.439926 (E_RNA) where: Base-Base interactions energy: -131.231 where: short stacking energy: -48.789 Base-Backbone interact. energy: -0.322 local terms energy: -74.887597 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -7.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -199.766781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.766781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.766781 (E_RNA) where: Base-Base interactions energy: -128.952 where: short stacking energy: -41.656 Base-Backbone interact. energy: -0.379 local terms energy: -70.435400 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -8.338 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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -95.493678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.493678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.493678 (E_RNA) where: Base-Base interactions energy: -35.614 where: short stacking energy: -33.437 Base-Backbone interact. energy: -0.132 local terms energy: -59.747654 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -95.640020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.640020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.640020 (E_RNA) where: Base-Base interactions energy: -50.690 where: short stacking energy: -23.113 Base-Backbone interact. energy: 1.542 local terms energy: -46.492258 where: bonds (distance) C4'-P energy: -10.807 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -10.436 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: 6.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -89.395802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.395802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.395802 (E_RNA) where: Base-Base interactions energy: -37.688 where: short stacking energy: -37.575 Base-Backbone interact. energy: -0.205 local terms energy: -51.502635 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -1.682 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -298.170803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.170803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.170803 (E_RNA) where: Base-Base interactions energy: -200.435 where: short stacking energy: -89.611 Base-Backbone interact. energy: -0.007 local terms energy: -97.729510 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -297.372224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.372224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.372224 (E_RNA) where: Base-Base interactions energy: -209.022 where: short stacking energy: -98.893 Base-Backbone interact. energy: -0.002 local terms energy: -88.348338 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -276.040765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.040765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.040765 (E_RNA) where: Base-Base interactions energy: -191.024 where: short stacking energy: -85.440 Base-Backbone interact. energy: -0.001 local terms energy: -85.015844 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -285.810236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.810236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.810236 (E_RNA) where: Base-Base interactions energy: -190.442 where: short stacking energy: -87.801 Base-Backbone interact. energy: -0.001 local terms energy: -95.367878 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -249.428157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.428157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.428157 (E_RNA) where: Base-Base interactions energy: -175.455 where: short stacking energy: -72.364 Base-Backbone interact. energy: -0.132 local terms energy: -73.841177 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -17.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -210.299106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.299106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.299106 (E_RNA) where: Base-Base interactions energy: -135.777 where: short stacking energy: -68.104 Base-Backbone interact. energy: -0.001 local terms energy: -74.520656 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -193.152996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.152996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.152996 (E_RNA) where: Base-Base interactions energy: -134.712 where: short stacking energy: -52.723 Base-Backbone interact. energy: -0.107 local terms energy: -58.334107 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -98.543059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.543059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.543059 (E_RNA) where: Base-Base interactions energy: -44.628 where: short stacking energy: -19.470 Base-Backbone interact. energy: -1.529 local terms energy: -52.386112 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: 6.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -87.890544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.890544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.890544 (E_RNA) where: Base-Base interactions energy: -39.381 where: short stacking energy: -32.927 Base-Backbone interact. energy: -0.299 local terms energy: -48.211123 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -11.588 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -86.002163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.002163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.002163 (E_RNA) where: Base-Base interactions energy: -27.672 where: short stacking energy: -27.063 Base-Backbone interact. energy: -0.197 local terms energy: -58.132381 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: 1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -302.332406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.332406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.332406 (E_RNA) where: Base-Base interactions energy: -204.007 where: short stacking energy: -96.202 Base-Backbone interact. energy: -0.007 local terms energy: -98.317859 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -27.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -258.109672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.109672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.109672 (E_RNA) where: Base-Base interactions energy: -169.619 where: short stacking energy: -80.548 Base-Backbone interact. energy: -0.011 local terms energy: -88.479845 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -12.369 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: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -287.143405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.143405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.143405 (E_RNA) where: Base-Base interactions energy: -184.995 where: short stacking energy: -86.803 Base-Backbone interact. energy: -0.010 local terms energy: -102.138550 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -290.974262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.974262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.974262 (E_RNA) where: Base-Base interactions energy: -206.786 where: short stacking energy: -96.827 Base-Backbone interact. energy: -0.022 local terms energy: -84.166077 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -24.272 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: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -240.430578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.430578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.430578 (E_RNA) where: Base-Base interactions energy: -158.856 where: short stacking energy: -66.227 Base-Backbone interact. energy: -0.171 local terms energy: -81.403777 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -15.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -211.154652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.154652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.154652 (E_RNA) where: Base-Base interactions energy: -135.868 where: short stacking energy: -54.547 Base-Backbone interact. energy: -0.020 local terms energy: -75.267307 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -199.011377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.011377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.011377 (E_RNA) where: Base-Base interactions energy: -140.222 where: short stacking energy: -60.202 Base-Backbone interact. energy: -0.107 local terms energy: -58.682864 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -8.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -88.811397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.811397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.811397 (E_RNA) where: Base-Base interactions energy: -36.551 where: short stacking energy: -27.981 Base-Backbone interact. energy: -0.311 local terms energy: -51.948902 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: 1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -128.449307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.449307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.449307 (E_RNA) where: Base-Base interactions energy: -75.145 where: short stacking energy: -33.959 Base-Backbone interact. energy: 2.140 local terms energy: -55.443795 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: 2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -86.285855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.285855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.285855 (E_RNA) where: Base-Base interactions energy: -30.153 where: short stacking energy: -30.153 Base-Backbone interact. energy: 2.070 local terms energy: -58.202928 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -1.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -296.864027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.864027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.864027 (E_RNA) where: Base-Base interactions energy: -197.059 where: short stacking energy: -93.486 Base-Backbone interact. energy: 0.303 local terms energy: -100.107467 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -26.022 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: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -284.917675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.917675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.917675 (E_RNA) where: Base-Base interactions energy: -190.488 where: short stacking energy: -86.942 Base-Backbone interact. energy: -0.009 local terms energy: -94.420067 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -288.453958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.453958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.453958 (E_RNA) where: Base-Base interactions energy: -195.657 where: short stacking energy: -88.811 Base-Backbone interact. energy: -0.001 local terms energy: -92.795167 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -286.439433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.439433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.439433 (E_RNA) where: Base-Base interactions energy: -193.235 where: short stacking energy: -89.220 Base-Backbone interact. energy: -0.050 local terms energy: -93.153548 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -231.208356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.208356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.208356 (E_RNA) where: Base-Base interactions energy: -153.183 where: short stacking energy: -59.110 Base-Backbone interact. energy: -0.205 local terms energy: -77.820248 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -203.632678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.632678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.632678 (E_RNA) where: Base-Base interactions energy: -128.778 where: short stacking energy: -49.443 Base-Backbone interact. energy: -0.551 local terms energy: -74.303192 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -8.543 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: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -195.149452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.149452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.149452 (E_RNA) where: Base-Base interactions energy: -123.820 where: short stacking energy: -58.999 Base-Backbone interact. energy: -0.229 local terms energy: -71.100304 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -95.202749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.202749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.202749 (E_RNA) where: Base-Base interactions energy: -43.308 where: short stacking energy: -29.536 Base-Backbone interact. energy: -0.337 local terms energy: -51.556981 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: 0.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -95.044488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.044488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.044488 (E_RNA) where: Base-Base interactions energy: -42.956 where: short stacking energy: -34.359 Base-Backbone interact. energy: 2.183 local terms energy: -54.270727 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -10.856 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -4.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -115.993729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.993729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.993729 (E_RNA) where: Base-Base interactions energy: -61.097 where: short stacking energy: -28.526 Base-Backbone interact. energy: -0.682 local terms energy: -54.214592 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -11.225 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -297.127751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.127751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.127751 (E_RNA) where: Base-Base interactions energy: -202.285 where: short stacking energy: -93.007 Base-Backbone interact. energy: -0.002 local terms energy: -94.841129 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -290.451623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.451623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.451623 (E_RNA) where: Base-Base interactions energy: -194.781 where: short stacking energy: -88.119 Base-Backbone interact. energy: -0.154 local terms energy: -95.516488 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -28.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -284.652616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.652616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.652616 (E_RNA) where: Base-Base interactions energy: -192.691 where: short stacking energy: -93.913 Base-Backbone interact. energy: -0.131 local terms energy: -91.830291 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -300.475130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.475130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.475130 (E_RNA) where: Base-Base interactions energy: -204.552 where: short stacking energy: -97.869 Base-Backbone interact. energy: -0.013 local terms energy: -95.909722 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -229.426480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.426480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.426480 (E_RNA) where: Base-Base interactions energy: -156.386 where: short stacking energy: -70.101 Base-Backbone interact. energy: -0.508 local terms energy: -72.532716 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -14.048 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: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -202.731424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.731424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.731424 (E_RNA) where: Base-Base interactions energy: -126.925 where: short stacking energy: -43.644 Base-Backbone interact. energy: -0.841 local terms energy: -74.965325 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -6.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -186.913049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.913049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.913049 (E_RNA) where: Base-Base interactions energy: -123.933 where: short stacking energy: -48.359 Base-Backbone interact. energy: -0.649 local terms energy: -62.330870 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -11.909 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -98.974715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.974715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.974715 (E_RNA) where: Base-Base interactions energy: -45.723 where: short stacking energy: -35.710 Base-Backbone interact. energy: -0.819 local terms energy: -52.432455 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: 0.490 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -95.328693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.328693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.328693 (E_RNA) where: Base-Base interactions energy: -43.119 where: short stacking energy: -16.525 Base-Backbone interact. energy: -0.561 local terms energy: -51.648375 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -10.295 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -0.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -92.375193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.375193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.375193 (E_RNA) where: Base-Base interactions energy: -51.117 where: short stacking energy: -22.318 Base-Backbone interact. energy: -0.274 local terms energy: -40.983803 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -2.368 tors. eta vs tors. theta energy: 7.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -298.074974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.074974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.074974 (E_RNA) where: Base-Base interactions energy: -204.033 where: short stacking energy: -91.960 Base-Backbone interact. energy: 0.355 local terms energy: -94.396451 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -295.496248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.496248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.496248 (E_RNA) where: Base-Base interactions energy: -207.456 where: short stacking energy: -98.225 Base-Backbone interact. energy: -0.072 local terms energy: -87.968168 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -26.560 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: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -285.222902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.222902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.222902 (E_RNA) where: Base-Base interactions energy: -194.868 where: short stacking energy: -94.001 Base-Backbone interact. energy: -0.002 local terms energy: -90.353229 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -15.666 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: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -275.246977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.246977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.246977 (E_RNA) where: Base-Base interactions energy: -189.342 where: short stacking energy: -89.817 Base-Backbone interact. energy: -0.020 local terms energy: -85.885305 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -240.124011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.124011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.124011 (E_RNA) where: Base-Base interactions energy: -166.414 where: short stacking energy: -76.588 Base-Backbone interact. energy: -0.020 local terms energy: -73.689308 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -207.028834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.028834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.028834 (E_RNA) where: Base-Base interactions energy: -140.245 where: short stacking energy: -42.387 Base-Backbone interact. energy: -0.143 local terms energy: -66.640638 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -4.525 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: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -122.297088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.297088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.297088 (E_RNA) where: Base-Base interactions energy: -55.824 where: short stacking energy: -43.095 Base-Backbone interact. energy: -0.170 local terms energy: -66.302731 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -10.272 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: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -154.865766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.865766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.865766 (E_RNA) where: Base-Base interactions energy: -93.431 where: short stacking energy: -45.409 Base-Backbone interact. energy: -0.285 local terms energy: -61.150034 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -94.069742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.069742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.069742 (E_RNA) where: Base-Base interactions energy: -37.637 where: short stacking energy: -30.032 Base-Backbone interact. energy: -0.244 local terms energy: -56.189181 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -83.593121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.593121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.593121 (E_RNA) where: Base-Base interactions energy: -39.358 where: short stacking energy: -38.961 Base-Backbone interact. energy: -0.212 local terms energy: -44.022968 where: bonds (distance) C4'-P energy: -6.791 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -302.566555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.566555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.566555 (E_RNA) where: Base-Base interactions energy: -207.310 where: short stacking energy: -94.652 Base-Backbone interact. energy: -0.027 local terms energy: -95.228778 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -294.235612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.235612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.235612 (E_RNA) where: Base-Base interactions energy: -199.437 where: short stacking energy: -93.023 Base-Backbone interact. energy: -0.139 local terms energy: -94.659703 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -27.152 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: 279 Temperature: 1.000000 Total energy: -287.532795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.532795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.532795 (E_RNA) where: Base-Base interactions energy: -200.719 where: short stacking energy: -86.576 Base-Backbone interact. energy: -0.001 local terms energy: -86.812982 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -23.716 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: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -236.864129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.864129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.864129 (E_RNA) where: Base-Base interactions energy: -155.428 where: short stacking energy: -62.408 Base-Backbone interact. energy: -0.067 local terms energy: -81.369434 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -15.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -256.843971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.843971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.843971 (E_RNA) where: Base-Base interactions energy: -174.392 where: short stacking energy: -83.143 Base-Backbone interact. energy: 0.359 local terms energy: -82.810622 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -10.655 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: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -207.970662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.970662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.970662 (E_RNA) where: Base-Base interactions energy: -132.928 where: short stacking energy: -62.506 Base-Backbone interact. energy: -0.205 local terms energy: -74.838199 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -11.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -110.869727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.869727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.869727 (E_RNA) where: Base-Base interactions energy: -41.778 where: short stacking energy: -40.525 Base-Backbone interact. energy: -0.011 local terms energy: -69.080782 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -8.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -168.140270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.140270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.140270 (E_RNA) where: Base-Base interactions energy: -102.298 where: short stacking energy: -45.753 Base-Backbone interact. energy: -1.096 local terms energy: -64.746621 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -93.021283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.021283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.021283 (E_RNA) where: Base-Base interactions energy: -43.650 where: short stacking energy: -41.866 Base-Backbone interact. energy: 1.665 local terms energy: -51.036124 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -0.683 tors. eta vs tors. theta energy: -6.435 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: 279 Temperature: 1.350000 Total energy: -95.550929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.550929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.550929 (E_RNA) where: Base-Base interactions energy: -33.100 where: short stacking energy: -25.828 Base-Backbone interact. energy: -0.037 local terms energy: -62.414343 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -297.802376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.802376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.802376 (E_RNA) where: Base-Base interactions energy: -203.337 where: short stacking energy: -99.834 Base-Backbone interact. energy: -0.632 local terms energy: -93.834099 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -288.310986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.310986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.310986 (E_RNA) where: Base-Base interactions energy: -192.887 where: short stacking energy: -91.722 Base-Backbone interact. energy: -0.003 local terms energy: -95.420815 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -24.558 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: 280 Temperature: 1.000000 Total energy: -286.987411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.987411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.987411 (E_RNA) where: Base-Base interactions energy: -190.750 where: short stacking energy: -84.655 Base-Backbone interact. energy: -0.503 local terms energy: -95.734449 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -261.955282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.955282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.955282 (E_RNA) where: Base-Base interactions energy: -178.050 where: short stacking energy: -67.359 Base-Backbone interact. energy: 0.597 local terms energy: -84.502370 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -219.076571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.076571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.076571 (E_RNA) where: Base-Base interactions energy: -155.258 where: short stacking energy: -63.119 Base-Backbone interact. energy: -0.347 local terms energy: -63.470810 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -9.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -245.959062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.959062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.959062 (E_RNA) where: Base-Base interactions energy: -169.945 where: short stacking energy: -75.397 Base-Backbone interact. energy: -0.129 local terms energy: -75.885455 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -10.555 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -190.751510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.751510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.751510 (E_RNA) where: Base-Base interactions energy: -120.001 where: short stacking energy: -55.722 Base-Backbone interact. energy: -0.856 local terms energy: -69.894543 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -10.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -93.271868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.271868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.271868 (E_RNA) where: Base-Base interactions energy: -36.354 where: short stacking energy: -35.196 Base-Backbone interact. energy: -0.296 local terms energy: -56.621908 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -103.296496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.296496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.296496 (E_RNA) where: Base-Base interactions energy: -51.629 where: short stacking energy: -36.689 Base-Backbone interact. energy: 0.363 local terms energy: -52.030027 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -3.968 tors. eta vs tors. theta energy: -1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -88.483845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.483845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.483845 (E_RNA) where: Base-Base interactions energy: -31.758 where: short stacking energy: -17.065 Base-Backbone interact. energy: -1.154 local terms energy: -55.571948 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -2.142 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: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -302.636600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.636600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.636600 (E_RNA) where: Base-Base interactions energy: -205.366 where: short stacking energy: -90.665 Base-Backbone interact. energy: -0.001 local terms energy: -97.269489 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -289.741921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.741921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.741921 (E_RNA) where: Base-Base interactions energy: -191.094 where: short stacking energy: -90.420 Base-Backbone interact. energy: -0.281 local terms energy: -98.367342 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -292.083577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.083577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.083577 (E_RNA) where: Base-Base interactions energy: -195.764 where: short stacking energy: -85.229 Base-Backbone interact. energy: -0.141 local terms energy: -96.177842 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -269.845380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.845380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.845380 (E_RNA) where: Base-Base interactions energy: -184.792 where: short stacking energy: -76.934 Base-Backbone interact. energy: -0.314 local terms energy: -84.740067 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -208.879798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.879798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.879798 (E_RNA) where: Base-Base interactions energy: -140.337 where: short stacking energy: -49.556 Base-Backbone interact. energy: 0.447 local terms energy: -68.990452 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -4.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -269.453011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.453011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.453011 (E_RNA) where: Base-Base interactions energy: -186.230 where: short stacking energy: -78.768 Base-Backbone interact. energy: -0.527 local terms energy: -82.695578 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -184.160798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.160798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.160798 (E_RNA) where: Base-Base interactions energy: -113.185 where: short stacking energy: -45.969 Base-Backbone interact. energy: -0.558 local terms energy: -70.417473 where: bonds (distance) C4'-P energy: -10.459 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -13.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -92.931328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.931328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.931328 (E_RNA) where: Base-Base interactions energy: -39.734 where: short stacking energy: -38.947 Base-Backbone interact. energy: 1.014 local terms energy: -54.212062 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -10.476 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -2.352 tors. eta vs tors. theta energy: -6.659 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: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -100.697985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.697985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.697985 (E_RNA) where: Base-Base interactions energy: -35.674 where: short stacking energy: -34.343 Base-Backbone interact. energy: -0.050 local terms energy: -64.974292 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -84.954918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.954918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.954918 (E_RNA) where: Base-Base interactions energy: -34.679 where: short stacking energy: -28.586 Base-Backbone interact. energy: -0.301 local terms energy: -49.974537 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -10.761 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -3.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -305.781395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.781395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.781395 (E_RNA) where: Base-Base interactions energy: -204.602 where: short stacking energy: -92.514 Base-Backbone interact. energy: -0.215 local terms energy: -100.963568 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -29.824 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: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -279.589304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.589304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.589304 (E_RNA) where: Base-Base interactions energy: -189.280 where: short stacking energy: -91.004 Base-Backbone interact. energy: -0.026 local terms energy: -90.283875 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -26.171 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: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -272.804021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.804021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.804021 (E_RNA) where: Base-Base interactions energy: -186.020 where: short stacking energy: -75.044 Base-Backbone interact. energy: -0.037 local terms energy: -86.747189 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -274.931847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.931847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.931847 (E_RNA) where: Base-Base interactions energy: -187.143 where: short stacking energy: -86.957 Base-Backbone interact. energy: -0.089 local terms energy: -87.700078 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -272.365918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.365918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.365918 (E_RNA) where: Base-Base interactions energy: -183.511 where: short stacking energy: -86.347 Base-Backbone interact. energy: 0.117 local terms energy: -88.972114 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -205.333594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.333594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.333594 (E_RNA) where: Base-Base interactions energy: -135.027 where: short stacking energy: -58.234 Base-Backbone interact. energy: -0.982 local terms energy: -69.324945 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -12.617 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: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -99.531334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.531334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531334 (E_RNA) where: Base-Base interactions energy: -43.010 where: short stacking energy: -40.581 Base-Backbone interact. energy: -0.111 local terms energy: -56.410086 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -157.764336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.764336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.764336 (E_RNA) where: Base-Base interactions energy: -87.607 where: short stacking energy: -56.536 Base-Backbone interact. energy: 0.290 local terms energy: -70.447581 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -11.473 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -11.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -89.937931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.937931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.937931 (E_RNA) where: Base-Base interactions energy: -35.835 where: short stacking energy: -26.894 Base-Backbone interact. energy: -0.248 local terms energy: -53.854416 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -90.461530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.461530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.461530 (E_RNA) where: Base-Base interactions energy: -29.294 where: short stacking energy: -29.294 Base-Backbone interact. energy: -0.350 local terms energy: -60.817433 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -295.364010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.364010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.364010 (E_RNA) where: Base-Base interactions energy: -198.147 where: short stacking energy: -86.579 Base-Backbone interact. energy: -0.009 local terms energy: -97.207816 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -26.669 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: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -266.144408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.144408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.144408 (E_RNA) where: Base-Base interactions energy: -182.983 where: short stacking energy: -74.428 Base-Backbone interact. energy: -0.014 local terms energy: -83.147345 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -280.525065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.525065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.525065 (E_RNA) where: Base-Base interactions energy: -186.586 where: short stacking energy: -87.526 Base-Backbone interact. energy: -0.022 local terms energy: -93.916731 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -284.265085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.265085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.265085 (E_RNA) where: Base-Base interactions energy: -191.582 where: short stacking energy: -87.559 Base-Backbone interact. energy: -0.010 local terms energy: -92.673047 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -23.560 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: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -271.278628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.278628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.278628 (E_RNA) where: Base-Base interactions energy: -190.095 where: short stacking energy: -81.770 Base-Backbone interact. energy: -0.085 local terms energy: -81.098326 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -211.033585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.033585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.033585 (E_RNA) where: Base-Base interactions energy: -138.390 where: short stacking energy: -64.793 Base-Backbone interact. energy: -0.364 local terms energy: -72.278973 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -17.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -104.034374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.034374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.034374 (E_RNA) where: Base-Base interactions energy: -41.206 where: short stacking energy: -38.950 Base-Backbone interact. energy: -0.109 local terms energy: -62.719731 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -4.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -113.905461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.905461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.905461 (E_RNA) where: Base-Base interactions energy: -66.703 where: short stacking energy: -26.956 Base-Backbone interact. energy: 2.881 local terms energy: -50.083757 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: 6.122 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: 283 Temperature: 1.300000 Total energy: -96.695664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.695664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.695664 (E_RNA) where: Base-Base interactions energy: -31.469 where: short stacking energy: -30.565 Base-Backbone interact. energy: -0.203 local terms energy: -65.023507 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -87.465422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.465422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.465422 (E_RNA) where: Base-Base interactions energy: -28.840 where: short stacking energy: -27.159 Base-Backbone interact. energy: -0.310 local terms energy: -58.314770 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -2.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -285.996087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.996087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.996087 (E_RNA) where: Base-Base interactions energy: -194.636 where: short stacking energy: -84.658 Base-Backbone interact. energy: -0.630 local terms energy: -90.730498 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -283.217068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.217068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.217068 (E_RNA) where: Base-Base interactions energy: -190.394 where: short stacking energy: -92.519 Base-Backbone interact. energy: -0.663 local terms energy: -92.159786 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -280.266534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.266534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.266534 (E_RNA) where: Base-Base interactions energy: -191.277 where: short stacking energy: -84.797 Base-Backbone interact. energy: -0.001 local terms energy: -88.988336 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -282.894137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.894137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.894137 (E_RNA) where: Base-Base interactions energy: -183.762 where: short stacking energy: -85.401 Base-Backbone interact. energy: -1.019 local terms energy: -98.113368 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -27.485 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: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -279.297522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.297522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.297522 (E_RNA) where: Base-Base interactions energy: -192.798 where: short stacking energy: -89.409 Base-Backbone interact. energy: -0.004 local terms energy: -86.495605 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -24.829 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: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -205.789038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.789038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.789038 (E_RNA) where: Base-Base interactions energy: -137.479 where: short stacking energy: -57.472 Base-Backbone interact. energy: -0.042 local terms energy: -68.267788 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -14.145 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: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -110.060816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.060816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.060816 (E_RNA) where: Base-Base interactions energy: -46.780 where: short stacking energy: -46.320 Base-Backbone interact. energy: -0.123 local terms energy: -63.157851 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -4.940 tors. eta vs tors. theta energy: -8.687 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: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -114.479372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.479372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.479372 (E_RNA) where: Base-Base interactions energy: -58.396 where: short stacking energy: -26.054 Base-Backbone interact. energy: 1.286 local terms energy: -57.369678 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -9.256 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -94.443375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.443375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.443375 (E_RNA) where: Base-Base interactions energy: -41.751 where: short stacking energy: -40.243 Base-Backbone interact. energy: -0.123 local terms energy: -52.569372 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -7.620 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -89.801028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.801028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.801028 (E_RNA) where: Base-Base interactions energy: -26.622 where: short stacking energy: -24.561 Base-Backbone interact. energy: 0.760 local terms energy: -63.939133 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -286.342801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.342801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.342801 (E_RNA) where: Base-Base interactions energy: -195.219 where: short stacking energy: -81.806 Base-Backbone interact. energy: 0.094 local terms energy: -91.217223 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -22.787 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: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -299.948324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.948324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.948324 (E_RNA) where: Base-Base interactions energy: -208.444 where: short stacking energy: -96.185 Base-Backbone interact. energy: -0.029 local terms energy: -91.475460 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -26.462 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: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -280.528449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.528449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.528449 (E_RNA) where: Base-Base interactions energy: -194.342 where: short stacking energy: -72.325 Base-Backbone interact. energy: -0.239 local terms energy: -85.947936 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -20.594 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: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -288.235582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.235582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.235582 (E_RNA) where: Base-Base interactions energy: -200.375 where: short stacking energy: -88.688 Base-Backbone interact. energy: 0.141 local terms energy: -88.001468 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -282.215055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.215055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.215055 (E_RNA) where: Base-Base interactions energy: -197.235 where: short stacking energy: -87.622 Base-Backbone interact. energy: -0.025 local terms energy: -84.955017 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -210.360546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.360546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.360546 (E_RNA) where: Base-Base interactions energy: -139.892 where: short stacking energy: -74.674 Base-Backbone interact. energy: -0.002 local terms energy: -70.466626 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -5.197 tors. eta vs tors. theta energy: -22.346 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: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -103.175496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.175496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.175496 (E_RNA) where: Base-Base interactions energy: -48.248 where: short stacking energy: -39.620 Base-Backbone interact. energy: -0.316 local terms energy: -54.611975 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -11.065 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -96.158418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.158418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.158418 (E_RNA) where: Base-Base interactions energy: -41.555 where: short stacking energy: -36.425 Base-Backbone interact. energy: -0.609 local terms energy: -53.995276 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: 0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -105.302908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.302908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.302908 (E_RNA) where: Base-Base interactions energy: -49.454 where: short stacking energy: -41.057 Base-Backbone interact. energy: -0.468 local terms energy: -55.380741 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -4.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -103.344699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.344699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.344699 (E_RNA) where: Base-Base interactions energy: -49.504 where: short stacking energy: -30.929 Base-Backbone interact. energy: -0.162 local terms energy: -53.677892 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -1.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -297.586962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.586962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.586962 (E_RNA) where: Base-Base interactions energy: -202.829 where: short stacking energy: -91.464 Base-Backbone interact. energy: -0.002 local terms energy: -94.756563 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -287.051373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.051373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.051373 (E_RNA) where: Base-Base interactions energy: -193.390 where: short stacking energy: -75.470 Base-Backbone interact. energy: -0.375 local terms energy: -93.286395 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -24.137 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: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -287.339725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.339725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.339725 (E_RNA) where: Base-Base interactions energy: -193.087 where: short stacking energy: -85.744 Base-Backbone interact. energy: 0.766 local terms energy: -95.018281 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -275.291205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.291205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.291205 (E_RNA) where: Base-Base interactions energy: -177.745 where: short stacking energy: -90.808 Base-Backbone interact. energy: -0.005 local terms energy: -97.541389 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -269.176680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.176680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.176680 (E_RNA) where: Base-Base interactions energy: -185.162 where: short stacking energy: -82.224 Base-Backbone interact. energy: -0.013 local terms energy: -84.001218 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -182.185495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.185495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.185495 (E_RNA) where: Base-Base interactions energy: -112.672 where: short stacking energy: -54.084 Base-Backbone interact. energy: -0.287 local terms energy: -69.226645 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -108.880790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.880790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.880790 (E_RNA) where: Base-Base interactions energy: -42.580 where: short stacking energy: -40.495 Base-Backbone interact. energy: -0.832 local terms energy: -65.468807 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -4.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -101.889177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.889177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.889177 (E_RNA) where: Base-Base interactions energy: -38.430 where: short stacking energy: -34.635 Base-Backbone interact. energy: -0.094 local terms energy: -63.364531 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -7.865 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: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -103.892746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.892746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.892746 (E_RNA) where: Base-Base interactions energy: -49.247 where: short stacking energy: -36.596 Base-Backbone interact. energy: 0.319 local terms energy: -54.964672 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -3.722 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: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -88.466373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.466373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.466373 (E_RNA) where: Base-Base interactions energy: -43.864 where: short stacking energy: -21.162 Base-Backbone interact. energy: 0.554 local terms energy: -45.156078 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -6.535 flat angles C4'-P-C4' energy: -10.878 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: 0.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -298.384865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.384865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.384865 (E_RNA) where: Base-Base interactions energy: -198.618 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.001 local terms energy: -99.765632 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -297.886306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.886306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.886306 (E_RNA) where: Base-Base interactions energy: -203.426 where: short stacking energy: -93.533 Base-Backbone interact. energy: -0.001 local terms energy: -94.459142 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -264.774512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.774512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.774512 (E_RNA) where: Base-Base interactions energy: -174.420 where: short stacking energy: -77.719 Base-Backbone interact. energy: 0.761 local terms energy: -91.115588 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -287.314992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.314992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.314992 (E_RNA) where: Base-Base interactions energy: -189.864 where: short stacking energy: -82.684 Base-Backbone interact. energy: -0.001 local terms energy: -97.450213 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -276.454102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.454102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.454102 (E_RNA) where: Base-Base interactions energy: -185.019 where: short stacking energy: -85.273 Base-Backbone interact. energy: -0.026 local terms energy: -91.410049 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -202.111304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.111304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.111304 (E_RNA) where: Base-Base interactions energy: -129.183 where: short stacking energy: -62.753 Base-Backbone interact. energy: -0.841 local terms energy: -72.087663 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -97.513058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.513058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.513058 (E_RNA) where: Base-Base interactions energy: -40.898 where: short stacking energy: -32.132 Base-Backbone interact. energy: -0.510 local terms energy: -56.105145 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -8.194 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -100.364050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.364050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.364050 (E_RNA) where: Base-Base interactions energy: -39.686 where: short stacking energy: -36.179 Base-Backbone interact. energy: -0.159 local terms energy: -60.519486 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -6.677 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: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -101.349034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.349034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.349034 (E_RNA) where: Base-Base interactions energy: -47.144 where: short stacking energy: -38.273 Base-Backbone interact. energy: -1.275 local terms energy: -52.930411 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -9.690 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -1.663 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: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -95.487098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.487098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.487098 (E_RNA) where: Base-Base interactions energy: -51.133 where: short stacking energy: -36.866 Base-Backbone interact. energy: -0.295 local terms energy: -44.059269 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -11.343 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -298.703579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.703579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.703579 (E_RNA) where: Base-Base interactions energy: -198.898 where: short stacking energy: -90.666 Base-Backbone interact. energy: -0.202 local terms energy: -99.603393 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -294.123212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.123212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.123212 (E_RNA) where: Base-Base interactions energy: -198.009 where: short stacking energy: -91.028 Base-Backbone interact. energy: -0.001 local terms energy: -96.113461 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -294.190283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.190283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.190283 (E_RNA) where: Base-Base interactions energy: -201.721 where: short stacking energy: -93.357 Base-Backbone interact. energy: -0.000 local terms energy: -92.469477 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -264.566041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.566041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.566041 (E_RNA) where: Base-Base interactions energy: -171.352 where: short stacking energy: -75.705 Base-Backbone interact. energy: -0.109 local terms energy: -93.105636 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -275.275671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.275671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.275671 (E_RNA) where: Base-Base interactions energy: -193.885 where: short stacking energy: -93.039 Base-Backbone interact. energy: -0.000 local terms energy: -81.389836 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -9.965 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -198.060106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.060106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.060106 (E_RNA) where: Base-Base interactions energy: -121.894 where: short stacking energy: -63.251 Base-Backbone interact. energy: -0.435 local terms energy: -75.730867 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -14.161 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: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -109.902150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.902150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.902150 (E_RNA) where: Base-Base interactions energy: -42.120 where: short stacking energy: -42.120 Base-Backbone interact. energy: -0.764 local terms energy: -67.018622 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -102.630355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.630355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.630355 (E_RNA) where: Base-Base interactions energy: -48.233 where: short stacking energy: -45.385 Base-Backbone interact. energy: -0.204 local terms energy: -54.193581 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -11.626 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -85.224382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.224382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.224382 (E_RNA) where: Base-Base interactions energy: -37.044 where: short stacking energy: -18.184 Base-Backbone interact. energy: -1.848 local terms energy: -46.331943 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -7.348 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: 6.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -91.340696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.340696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.340696 (E_RNA) where: Base-Base interactions energy: -35.139 where: short stacking energy: -26.069 Base-Backbone interact. energy: -1.355 local terms energy: -54.847582 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: 4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -300.040963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.040963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.040963 (E_RNA) where: Base-Base interactions energy: -203.075 where: short stacking energy: -93.597 Base-Backbone interact. energy: -0.038 local terms energy: -96.928189 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -293.129975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.129975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.129975 (E_RNA) where: Base-Base interactions energy: -192.942 where: short stacking energy: -93.315 Base-Backbone interact. energy: -0.041 local terms energy: -100.147380 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -26.845 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: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -281.521705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.521705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.521705 (E_RNA) where: Base-Base interactions energy: -192.356 where: short stacking energy: -85.770 Base-Backbone interact. energy: -0.029 local terms energy: -89.136562 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -26.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -287.995831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.995831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.995831 (E_RNA) where: Base-Base interactions energy: -199.261 where: short stacking energy: -82.784 Base-Backbone interact. energy: 0.227 local terms energy: -88.961548 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -266.062154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.062154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.062154 (E_RNA) where: Base-Base interactions energy: -188.425 where: short stacking energy: -80.632 Base-Backbone interact. energy: -1.749 local terms energy: -75.887439 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -10.996 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -22.468 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: 289 Temperature: 1.150000 Total energy: -218.980176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.980176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.980176 (E_RNA) where: Base-Base interactions energy: -136.423 where: short stacking energy: -61.521 Base-Backbone interact. energy: -0.349 local terms energy: -82.208282 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -103.208326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.208326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.208326 (E_RNA) where: Base-Base interactions energy: -42.462 where: short stacking energy: -27.947 Base-Backbone interact. energy: -0.099 local terms energy: -60.647346 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: 0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -99.202864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.202864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.202864 (E_RNA) where: Base-Base interactions energy: -48.198 where: short stacking energy: -30.071 Base-Backbone interact. energy: -0.573 local terms energy: -50.432647 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: 3.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -90.786789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.786789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.786789 (E_RNA) where: Base-Base interactions energy: -42.485 where: short stacking energy: -27.417 Base-Backbone interact. energy: 0.950 local terms energy: -49.251731 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -3.895 tors. eta vs tors. theta energy: 2.252 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: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -85.886413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.886413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.886413 (E_RNA) where: Base-Base interactions energy: -30.570 where: short stacking energy: -30.570 Base-Backbone interact. energy: -0.112 local terms energy: -55.204149 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -11.054 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -0.042 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: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -302.024646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.024646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.024646 (E_RNA) where: Base-Base interactions energy: -198.918 where: short stacking energy: -86.920 Base-Backbone interact. energy: -0.351 local terms energy: -102.755565 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -26.815 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: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -294.512585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.512585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.512585 (E_RNA) where: Base-Base interactions energy: -207.242 where: short stacking energy: -80.040 Base-Backbone interact. energy: 0.040 local terms energy: -87.311027 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -23.132 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: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -284.150705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.150705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.150705 (E_RNA) where: Base-Base interactions energy: -192.685 where: short stacking energy: -86.354 Base-Backbone interact. energy: -0.000 local terms energy: -91.465759 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -287.715462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.715462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.715462 (E_RNA) where: Base-Base interactions energy: -193.118 where: short stacking energy: -82.588 Base-Backbone interact. energy: -0.001 local terms energy: -94.595972 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -247.193593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.193593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.193593 (E_RNA) where: Base-Base interactions energy: -168.607 where: short stacking energy: -79.312 Base-Backbone interact. energy: -0.042 local terms energy: -78.544176 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -198.880039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.880039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.880039 (E_RNA) where: Base-Base interactions energy: -119.956 where: short stacking energy: -53.568 Base-Backbone interact. energy: -0.408 local terms energy: -78.516031 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -120.128222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.128222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.128222 (E_RNA) where: Base-Base interactions energy: -52.019 where: short stacking energy: -44.492 Base-Backbone interact. energy: -0.114 local terms energy: -67.995853 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -8.267 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: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -100.543711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.543711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.543711 (E_RNA) where: Base-Base interactions energy: -41.746 where: short stacking energy: -27.608 Base-Backbone interact. energy: 0.155 local terms energy: -58.952939 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: 2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -85.775627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.775627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.775627 (E_RNA) where: Base-Base interactions energy: -29.625 where: short stacking energy: -23.011 Base-Backbone interact. energy: -0.273 local terms energy: -55.877403 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: 0.206 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: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -93.430749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.430749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.430749 (E_RNA) where: Base-Base interactions energy: -38.229 where: short stacking energy: -38.229 Base-Backbone interact. energy: -0.119 local terms energy: -55.082795 where: bonds (distance) C4'-P energy: -7.274 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -303.617106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.617106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.617106 (E_RNA) where: Base-Base interactions energy: -205.221 where: short stacking energy: -94.807 Base-Backbone interact. energy: -0.100 local terms energy: -98.296804 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -299.162271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.162271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.162271 (E_RNA) where: Base-Base interactions energy: -201.350 where: short stacking energy: -82.268 Base-Backbone interact. energy: -0.172 local terms energy: -97.640378 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -25.103 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: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -292.276364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.276364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.276364 (E_RNA) where: Base-Base interactions energy: -200.533 where: short stacking energy: -87.125 Base-Backbone interact. energy: -0.001 local terms energy: -91.742659 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -25.185 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: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -265.513647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.513647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.513647 (E_RNA) where: Base-Base interactions energy: -181.848 where: short stacking energy: -76.512 Base-Backbone interact. energy: -0.385 local terms energy: -83.281489 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -18.570 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: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -265.265657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.265657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.265657 (E_RNA) where: Base-Base interactions energy: -174.578 where: short stacking energy: -64.465 Base-Backbone interact. energy: -0.303 local terms energy: -90.385081 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -208.550894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.550894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.550894 (E_RNA) where: Base-Base interactions energy: -127.880 where: short stacking energy: -60.573 Base-Backbone interact. energy: -0.179 local terms energy: -80.491277 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -106.858113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.858113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.858113 (E_RNA) where: Base-Base interactions energy: -58.341 where: short stacking energy: -36.662 Base-Backbone interact. energy: -0.476 local terms energy: -48.041577 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -9.291 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -6.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -105.115132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.115132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.115132 (E_RNA) where: Base-Base interactions energy: -53.953 where: short stacking energy: -33.552 Base-Backbone interact. energy: -0.119 local terms energy: -51.043933 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -8.346 flat angles P-C4'-P energy: -5.510 tors. eta vs tors. theta energy: -2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -115.469903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.469903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.469903 (E_RNA) where: Base-Base interactions energy: -58.983 where: short stacking energy: -19.719 Base-Backbone interact. energy: -0.770 local terms energy: -55.716464 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: 5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -88.901699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.901699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.901699 (E_RNA) where: Base-Base interactions energy: -40.997 where: short stacking energy: -28.158 Base-Backbone interact. energy: -0.102 local terms energy: -47.803162 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: 1.988 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: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -301.532393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.532393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.532393 (E_RNA) where: Base-Base interactions energy: -211.320 where: short stacking energy: -81.651 Base-Backbone interact. energy: -0.100 local terms energy: -90.112017 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -22.983 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: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -299.802887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.802887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.802887 (E_RNA) where: Base-Base interactions energy: -204.735 where: short stacking energy: -94.754 Base-Backbone interact. energy: -0.032 local terms energy: -95.035907 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -289.075347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.075347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.075347 (E_RNA) where: Base-Base interactions energy: -193.913 where: short stacking energy: -86.165 Base-Backbone interact. energy: -0.008 local terms energy: -95.154245 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -28.269 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: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -275.651069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.651069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.651069 (E_RNA) where: Base-Base interactions energy: -188.288 where: short stacking energy: -82.986 Base-Backbone interact. energy: -0.129 local terms energy: -87.234276 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -248.115386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.115386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.115386 (E_RNA) where: Base-Base interactions energy: -168.499 where: short stacking energy: -76.094 Base-Backbone interact. energy: -0.068 local terms energy: -79.548661 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -10.687 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -22.018 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: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -205.389087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.389087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.389087 (E_RNA) where: Base-Base interactions energy: -143.096 where: short stacking energy: -61.796 Base-Backbone interact. energy: -0.191 local terms energy: -62.101438 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -12.811 flat angles P-C4'-P energy: -1.452 tors. eta vs tors. theta energy: -13.173 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: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -128.610376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.610376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.610376 (E_RNA) where: Base-Base interactions energy: -59.352 where: short stacking energy: -50.897 Base-Backbone interact. energy: -0.173 local terms energy: -69.086065 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -12.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -103.833662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.833662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.833662 (E_RNA) where: Base-Base interactions energy: -43.265 where: short stacking energy: -31.802 Base-Backbone interact. energy: -0.718 local terms energy: -59.851582 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -2.697 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -106.487423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.487423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.487423 (E_RNA) where: Base-Base interactions energy: -69.588 where: short stacking energy: -39.159 Base-Backbone interact. energy: 2.053 local terms energy: -38.952783 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: 1.258 tors. eta vs tors. theta energy: 0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -87.008410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.008410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.008410 (E_RNA) where: Base-Base interactions energy: -33.729 where: short stacking energy: -32.554 Base-Backbone interact. energy: -0.755 local terms energy: -52.523720 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -11.243 flat angles P-C4'-P energy: -3.165 tors. eta vs tors. theta energy: -5.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -289.375776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.375776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.375776 (E_RNA) where: Base-Base interactions energy: -192.947 where: short stacking energy: -85.105 Base-Backbone interact. energy: -0.045 local terms energy: -96.383427 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -26.306 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: 293 Temperature: 0.950000 Total energy: -298.207232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.207232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.207232 (E_RNA) where: Base-Base interactions energy: -202.328 where: short stacking energy: -96.374 Base-Backbone interact. energy: -0.026 local terms energy: -95.853027 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -287.227786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.227786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.227786 (E_RNA) where: Base-Base interactions energy: -197.575 where: short stacking energy: -91.954 Base-Backbone interact. energy: -1.398 local terms energy: -88.254656 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -283.773890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.773890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.773890 (E_RNA) where: Base-Base interactions energy: -198.835 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.070 local terms energy: -84.868563 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -228.433564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.433564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.433564 (E_RNA) where: Base-Base interactions energy: -154.109 where: short stacking energy: -71.238 Base-Backbone interact. energy: -0.029 local terms energy: -74.295131 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -10.749 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -16.844 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: 293 Temperature: 1.150000 Total energy: -210.001248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.001248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.001248 (E_RNA) where: Base-Base interactions energy: -127.913 where: short stacking energy: -60.874 Base-Backbone interact. energy: -0.010 local terms energy: -82.078645 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -18.067 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: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -107.947150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.947150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.947150 (E_RNA) where: Base-Base interactions energy: -47.227 where: short stacking energy: -36.515 Base-Backbone interact. energy: -0.252 local terms energy: -60.467584 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -91.620853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.620853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.620853 (E_RNA) where: Base-Base interactions energy: -38.347 where: short stacking energy: -35.921 Base-Backbone interact. energy: -2.304 local terms energy: -50.969414 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -89.830955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.830955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.830955 (E_RNA) where: Base-Base interactions energy: -31.834 where: short stacking energy: -25.035 Base-Backbone interact. energy: 0.640 local terms energy: -58.636607 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: 0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -80.907364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.907364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.907364 (E_RNA) where: Base-Base interactions energy: -26.799 where: short stacking energy: -26.799 Base-Backbone interact. energy: -0.019 local terms energy: -54.090114 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -298.545638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.545638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.545638 (E_RNA) where: Base-Base interactions energy: -210.070 where: short stacking energy: -88.977 Base-Backbone interact. energy: -0.005 local terms energy: -88.470802 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -26.838 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: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -287.804151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.804151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.804151 (E_RNA) where: Base-Base interactions energy: -195.973 where: short stacking energy: -84.786 Base-Backbone interact. energy: -0.502 local terms energy: -91.329918 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -26.041 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: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -292.945328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.945328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.945328 (E_RNA) where: Base-Base interactions energy: -198.866 where: short stacking energy: -78.261 Base-Backbone interact. energy: -0.113 local terms energy: -93.965993 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -25.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -285.924484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.924484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.924484 (E_RNA) where: Base-Base interactions energy: -192.910 where: short stacking energy: -83.890 Base-Backbone interact. energy: -0.011 local terms energy: -93.003944 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -275.892959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.892959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.892959 (E_RNA) where: Base-Base interactions energy: -191.640 where: short stacking energy: -90.837 Base-Backbone interact. energy: -0.090 local terms energy: -84.162989 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -195.292230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.292230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.292230 (E_RNA) where: Base-Base interactions energy: -122.555 where: short stacking energy: -53.014 Base-Backbone interact. energy: -0.693 local terms energy: -72.043765 where: bonds (distance) C4'-P energy: -9.650 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -109.192825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.192825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.192825 (E_RNA) where: Base-Base interactions energy: -45.210 where: short stacking energy: -43.569 Base-Backbone interact. energy: -0.186 local terms energy: -63.795976 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -6.923 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: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -92.045717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.045717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.045717 (E_RNA) where: Base-Base interactions energy: -40.461 where: short stacking energy: -34.626 Base-Backbone interact. energy: -0.083 local terms energy: -51.501999 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -92.436148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.436148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.436148 (E_RNA) where: Base-Base interactions energy: -30.939 where: short stacking energy: -30.939 Base-Backbone interact. energy: 0.591 local terms energy: -62.087981 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -3.450 tors. eta vs tors. theta energy: -9.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -85.625257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.625257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.625257 (E_RNA) where: Base-Base interactions energy: -31.582 where: short stacking energy: -26.126 Base-Backbone interact. energy: -0.085 local terms energy: -53.958335 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -8.902 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -307.518338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.518338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.518338 (E_RNA) where: Base-Base interactions energy: -207.188 where: short stacking energy: -86.547 Base-Backbone interact. energy: -0.003 local terms energy: -100.327239 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -27.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -298.480085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.480085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.480085 (E_RNA) where: Base-Base interactions energy: -213.802 where: short stacking energy: -90.177 Base-Backbone interact. energy: -0.036 local terms energy: -84.642186 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -23.874 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: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -285.780075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.780075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.780075 (E_RNA) where: Base-Base interactions energy: -187.325 where: short stacking energy: -81.561 Base-Backbone interact. energy: -0.099 local terms energy: -98.356468 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -26.669 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: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -275.459767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.459767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.459767 (E_RNA) where: Base-Base interactions energy: -185.414 where: short stacking energy: -84.679 Base-Backbone interact. energy: -0.002 local terms energy: -90.044263 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -275.432499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.432499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.432499 (E_RNA) where: Base-Base interactions energy: -181.917 where: short stacking energy: -82.621 Base-Backbone interact. energy: -0.002 local terms energy: -93.513483 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -23.887 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: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -214.714247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.714247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.714247 (E_RNA) where: Base-Base interactions energy: -143.520 where: short stacking energy: -66.390 Base-Backbone interact. energy: -0.161 local terms energy: -71.033689 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -121.681467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.681467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.681467 (E_RNA) where: Base-Base interactions energy: -60.096 where: short stacking energy: -51.205 Base-Backbone interact. energy: -0.128 local terms energy: -61.457465 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -5.637 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: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -96.524300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.524300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.524300 (E_RNA) where: Base-Base interactions energy: -48.555 where: short stacking energy: -48.555 Base-Backbone interact. energy: 1.048 local terms energy: -49.017715 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -2.682 tors. eta vs tors. theta energy: -4.358 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: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -90.789868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.789868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.789868 (E_RNA) where: Base-Base interactions energy: -21.053 where: short stacking energy: -20.369 Base-Backbone interact. energy: -0.096 local terms energy: -69.640152 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -7.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -85.673905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.673905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.673905 (E_RNA) where: Base-Base interactions energy: -27.244 where: short stacking energy: -27.358 Base-Backbone interact. energy: -0.201 local terms energy: -58.229370 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: 0.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -305.140253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.140253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.140253 (E_RNA) where: Base-Base interactions energy: -214.100 where: short stacking energy: -88.587 Base-Backbone interact. energy: -0.315 local terms energy: -90.725076 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -302.934792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.934792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.934792 (E_RNA) where: Base-Base interactions energy: -209.858 where: short stacking energy: -91.052 Base-Backbone interact. energy: 0.388 local terms energy: -93.465212 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -289.051356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.051356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.051356 (E_RNA) where: Base-Base interactions energy: -199.380 where: short stacking energy: -93.144 Base-Backbone interact. energy: -2.094 local terms energy: -87.577864 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -10.768 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -27.706 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: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -288.445945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.445945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.445945 (E_RNA) where: Base-Base interactions energy: -194.274 where: short stacking energy: -85.760 Base-Backbone interact. energy: 1.142 local terms energy: -95.313631 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -268.967835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.967835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.967835 (E_RNA) where: Base-Base interactions energy: -184.592 where: short stacking energy: -78.729 Base-Backbone interact. energy: -0.706 local terms energy: -83.670394 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -22.118 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: 296 Temperature: 1.150000 Total energy: -217.609962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.609962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.609962 (E_RNA) where: Base-Base interactions energy: -151.830 where: short stacking energy: -53.385 Base-Backbone interact. energy: -0.963 local terms energy: -64.817038 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -10.245 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -9.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -119.660658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.660658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.660658 (E_RNA) where: Base-Base interactions energy: -55.698 where: short stacking energy: -31.908 Base-Backbone interact. energy: -0.037 local terms energy: -63.926050 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -9.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -102.719182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.719182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.719182 (E_RNA) where: Base-Base interactions energy: -39.417 where: short stacking energy: -24.817 Base-Backbone interact. energy: -0.192 local terms energy: -63.110618 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -1.923 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: 296 Temperature: 1.300000 Total energy: -89.046927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.046927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.046927 (E_RNA) where: Base-Base interactions energy: -29.345 where: short stacking energy: -29.345 Base-Backbone interact. energy: -0.592 local terms energy: -59.109809 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -4.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -87.134088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.134088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.134088 (E_RNA) where: Base-Base interactions energy: -36.138 where: short stacking energy: -36.138 Base-Backbone interact. energy: -0.404 local terms energy: -50.591779 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: 0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -299.211124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.211124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.211124 (E_RNA) where: Base-Base interactions energy: -201.064 where: short stacking energy: -88.780 Base-Backbone interact. energy: -0.003 local terms energy: -98.143573 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -296.700733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.700733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.700733 (E_RNA) where: Base-Base interactions energy: -211.586 where: short stacking energy: -91.409 Base-Backbone interact. energy: -0.611 local terms energy: -84.503614 where: bonds (distance) C4'-P energy: -8.764 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -291.224875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.224875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.224875 (E_RNA) where: Base-Base interactions energy: -191.945 where: short stacking energy: -89.509 Base-Backbone interact. energy: -1.920 local terms energy: -97.360330 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -260.062067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.062067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.062067 (E_RNA) where: Base-Base interactions energy: -176.344 where: short stacking energy: -71.467 Base-Backbone interact. energy: -0.201 local terms energy: -83.516869 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -16.402 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: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -285.850152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.850152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.850152 (E_RNA) where: Base-Base interactions energy: -188.123 where: short stacking energy: -91.593 Base-Backbone interact. energy: -0.003 local terms energy: -97.723892 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -26.558 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: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -208.372026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.372026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.372026 (E_RNA) where: Base-Base interactions energy: -126.294 where: short stacking energy: -58.324 Base-Backbone interact. energy: -0.168 local terms energy: -81.910646 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -16.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -106.025283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.025283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.025283 (E_RNA) where: Base-Base interactions energy: -35.055 where: short stacking energy: -31.862 Base-Backbone interact. energy: 0.441 local terms energy: -71.411500 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -3.037 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: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -99.851547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.851547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.851547 (E_RNA) where: Base-Base interactions energy: -31.206 where: short stacking energy: -31.206 Base-Backbone interact. energy: -0.182 local terms energy: -68.462968 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -4.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -93.846763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.846763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.846763 (E_RNA) where: Base-Base interactions energy: -36.429 where: short stacking energy: -28.581 Base-Backbone interact. energy: -0.372 local terms energy: -57.045288 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -4.244 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: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -84.619733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.619733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.619733 (E_RNA) where: Base-Base interactions energy: -33.521 where: short stacking energy: -28.077 Base-Backbone interact. energy: -0.834 local terms energy: -50.264003 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: 3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -304.307885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.307885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.307885 (E_RNA) where: Base-Base interactions energy: -214.549 where: short stacking energy: -91.594 Base-Backbone interact. energy: -0.505 local terms energy: -89.254265 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -296.220286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.220286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.220286 (E_RNA) where: Base-Base interactions energy: -203.638 where: short stacking energy: -86.365 Base-Backbone interact. energy: -0.483 local terms energy: -92.099490 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -25.755 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: 298 Temperature: 1.000000 Total energy: -277.623122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.623122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.623122 (E_RNA) where: Base-Base interactions energy: -187.230 where: short stacking energy: -81.759 Base-Backbone interact. energy: -0.519 local terms energy: -89.874924 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -24.696 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: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -279.053484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.053484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.053484 (E_RNA) where: Base-Base interactions energy: -183.075 where: short stacking energy: -85.138 Base-Backbone interact. energy: -0.007 local terms energy: -95.971257 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -282.520089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.520089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.520089 (E_RNA) where: Base-Base interactions energy: -190.420 where: short stacking energy: -83.524 Base-Backbone interact. energy: -0.018 local terms energy: -92.082431 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -23.068 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: 298 Temperature: 1.150000 Total energy: -211.874866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.874866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.874866 (E_RNA) where: Base-Base interactions energy: -135.467 where: short stacking energy: -62.247 Base-Backbone interact. energy: -1.048 local terms energy: -75.359252 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -18.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -108.408918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.408918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.408918 (E_RNA) where: Base-Base interactions energy: -44.424 where: short stacking energy: -34.966 Base-Backbone interact. energy: 0.521 local terms energy: -64.505371 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -123.218196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.218196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.218196 (E_RNA) where: Base-Base interactions energy: -64.270 where: short stacking energy: -38.022 Base-Backbone interact. energy: -0.020 local terms energy: -58.928626 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -7.436 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: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -108.904068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.904068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.904068 (E_RNA) where: Base-Base interactions energy: -56.795 where: short stacking energy: -27.409 Base-Backbone interact. energy: 0.685 local terms energy: -52.794137 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -2.679 tors. eta vs tors. theta energy: -1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -100.190890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.190890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.190890 (E_RNA) where: Base-Base interactions energy: -42.203 where: short stacking energy: -37.389 Base-Backbone interact. energy: -0.255 local terms energy: -57.732091 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -5.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -301.535231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.535231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.535231 (E_RNA) where: Base-Base interactions energy: -212.621 where: short stacking energy: -89.228 Base-Backbone interact. energy: 0.819 local terms energy: -89.733674 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -23.763 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: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -286.372978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.372978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.372978 (E_RNA) where: Base-Base interactions energy: -195.512 where: short stacking energy: -80.749 Base-Backbone interact. energy: -0.246 local terms energy: -90.615001 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -294.710897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.710897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.710897 (E_RNA) where: Base-Base interactions energy: -202.472 where: short stacking energy: -85.112 Base-Backbone interact. energy: -0.301 local terms energy: -91.938316 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -268.678948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.678948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.678948 (E_RNA) where: Base-Base interactions energy: -185.227 where: short stacking energy: -85.804 Base-Backbone interact. energy: -1.340 local terms energy: -82.112010 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -26.266 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: 299 Temperature: 1.100000 Total energy: -281.069180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.069180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.069180 (E_RNA) where: Base-Base interactions energy: -183.426 where: short stacking energy: -88.383 Base-Backbone interact. energy: -0.010 local terms energy: -97.633529 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -214.053729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.053729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.053729 (E_RNA) where: Base-Base interactions energy: -137.247 where: short stacking energy: -63.320 Base-Backbone interact. energy: -1.103 local terms energy: -75.703377 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -101.831124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.831124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.831124 (E_RNA) where: Base-Base interactions energy: -43.480 where: short stacking energy: -43.480 Base-Backbone interact. energy: -0.065 local terms energy: -58.286453 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -95.652588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.652588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.652588 (E_RNA) where: Base-Base interactions energy: -33.819 where: short stacking energy: -33.689 Base-Backbone interact. energy: -0.478 local terms energy: -61.355007 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: 0.570 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: 299 Temperature: 1.300000 Total energy: -89.488617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.488617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.488617 (E_RNA) where: Base-Base interactions energy: -40.678 where: short stacking energy: -32.008 Base-Backbone interact. energy: -0.165 local terms energy: -48.645920 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -11.764 flat angles P-C4'-P energy: -4.755 tors. eta vs tors. theta energy: -0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -75.500812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.500812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.500812 (E_RNA) where: Base-Base interactions energy: -21.359 where: short stacking energy: -18.083 Base-Backbone interact. energy: -0.034 local terms energy: -54.108321 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -11.313 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -0.891 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: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -308.851250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.851250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.851250 (E_RNA) where: Base-Base interactions energy: -215.060 where: short stacking energy: -90.836 Base-Backbone interact. energy: -0.202 local terms energy: -93.589545 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -25.465 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: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -288.461792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.461792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.461792 (E_RNA) where: Base-Base interactions energy: -199.640 where: short stacking energy: -89.153 Base-Backbone interact. energy: -0.113 local terms energy: -88.709000 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -291.425796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.425796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.425796 (E_RNA) where: Base-Base interactions energy: -195.407 where: short stacking energy: -84.166 Base-Backbone interact. energy: -0.002 local terms energy: -96.016502 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -283.680696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.680696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.680696 (E_RNA) where: Base-Base interactions energy: -192.595 where: short stacking energy: -88.711 Base-Backbone interact. energy: -0.005 local terms energy: -91.080215 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -26.693 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: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -271.405672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.405672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.405672 (E_RNA) where: Base-Base interactions energy: -187.427 where: short stacking energy: -83.034 Base-Backbone interact. energy: -0.088 local terms energy: -83.890891 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -23.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -210.794711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.794711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.794711 (E_RNA) where: Base-Base interactions energy: -142.970 where: short stacking energy: -60.898 Base-Backbone interact. energy: -0.285 local terms energy: -67.540112 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -10.878 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -156.247007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.247007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.247007 (E_RNA) where: Base-Base interactions energy: -90.745 where: short stacking energy: -50.707 Base-Backbone interact. energy: -1.182 local terms energy: -64.319713 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -99.795584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.795584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.795584 (E_RNA) where: Base-Base interactions energy: -38.632 where: short stacking energy: -38.183 Base-Backbone interact. energy: -0.137 local terms energy: -61.026032 where: bonds (distance) C4'-P energy: -11.352 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -6.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -101.189965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.189965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.189965 (E_RNA) where: Base-Base interactions energy: -41.620 where: short stacking energy: -41.620 Base-Backbone interact. energy: -0.295 local terms energy: -59.274892 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -9.045 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -8.749 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: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -89.414982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.414982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.414982 (E_RNA) where: Base-Base interactions energy: -44.251 where: short stacking energy: -30.196 Base-Backbone interact. energy: -0.143 local terms energy: -45.020329 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -9.305 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: 3.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -296.854174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.854174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.854174 (E_RNA) where: Base-Base interactions energy: -199.512 where: short stacking energy: -85.745 Base-Backbone interact. energy: -0.046 local terms energy: -97.296200 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -291.989196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.989196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.989196 (E_RNA) where: Base-Base interactions energy: -194.975 where: short stacking energy: -91.513 Base-Backbone interact. energy: -0.002 local terms energy: -97.012242 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -25.584 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: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -282.854626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.854626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.854626 (E_RNA) where: Base-Base interactions energy: -189.471 where: short stacking energy: -83.893 Base-Backbone interact. energy: -0.229 local terms energy: -93.155094 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -256.413568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.413568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.413568 (E_RNA) where: Base-Base interactions energy: -173.131 where: short stacking energy: -73.684 Base-Backbone interact. energy: -0.128 local terms energy: -83.154910 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -278.905160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.905160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.905160 (E_RNA) where: Base-Base interactions energy: -194.472 where: short stacking energy: -81.526 Base-Backbone interact. energy: -0.015 local terms energy: -84.418685 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -24.757 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: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -216.812506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.812506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.812506 (E_RNA) where: Base-Base interactions energy: -143.527 where: short stacking energy: -60.530 Base-Backbone interact. energy: -0.778 local terms energy: -72.507219 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -14.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -179.899360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.899360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.899360 (E_RNA) where: Base-Base interactions energy: -110.907 where: short stacking energy: -56.751 Base-Backbone interact. energy: 1.017 local terms energy: -70.008826 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -8.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -95.121953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.121953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.121953 (E_RNA) where: Base-Base interactions energy: -39.567 where: short stacking energy: -37.003 Base-Backbone interact. energy: -1.110 local terms energy: -54.444928 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -5.279 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -4.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -103.620270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.620270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.620270 (E_RNA) where: Base-Base interactions energy: -39.249 where: short stacking energy: -38.447 Base-Backbone interact. energy: -0.226 local terms energy: -64.145824 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -6.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -82.429050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.429050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.429050 (E_RNA) where: Base-Base interactions energy: -25.301 where: short stacking energy: -24.533 Base-Backbone interact. energy: -0.735 local terms energy: -56.393095 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -11.833 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -301.412998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.412998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.412998 (E_RNA) where: Base-Base interactions energy: -202.248 where: short stacking energy: -73.037 Base-Backbone interact. energy: -0.120 local terms energy: -99.045617 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -258.597241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.597241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.597241 (E_RNA) where: Base-Base interactions energy: -166.089 where: short stacking energy: -85.671 Base-Backbone interact. energy: -0.060 local terms energy: -92.448155 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -23.646 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: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -269.303514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.303514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.303514 (E_RNA) where: Base-Base interactions energy: -176.792 where: short stacking energy: -69.377 Base-Backbone interact. energy: -0.471 local terms energy: -92.040524 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -20.573 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: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -258.147463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.147463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.147463 (E_RNA) where: Base-Base interactions energy: -167.596 where: short stacking energy: -74.399 Base-Backbone interact. energy: -0.059 local terms energy: -90.492890 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -277.005023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.005023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.005023 (E_RNA) where: Base-Base interactions energy: -193.020 where: short stacking energy: -80.178 Base-Backbone interact. energy: -0.750 local terms energy: -83.235845 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -10.249 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -204.781899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.781899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.781899 (E_RNA) where: Base-Base interactions energy: -134.690 where: short stacking energy: -53.436 Base-Backbone interact. energy: -2.671 local terms energy: -67.420480 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -193.447651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.447651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.447651 (E_RNA) where: Base-Base interactions energy: -118.452 where: short stacking energy: -53.927 Base-Backbone interact. energy: -0.242 local terms energy: -74.753547 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -13.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -99.296796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.296796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.296796 (E_RNA) where: Base-Base interactions energy: -42.402 where: short stacking energy: -28.759 Base-Backbone interact. energy: -0.198 local terms energy: -56.696212 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -6.434 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -2.877 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: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -94.877099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.877099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.877099 (E_RNA) where: Base-Base interactions energy: -37.125 where: short stacking energy: -34.806 Base-Backbone interact. energy: -0.195 local terms energy: -57.557915 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -85.924879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.924879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.924879 (E_RNA) where: Base-Base interactions energy: -26.337 where: short stacking energy: -26.437 Base-Backbone interact. energy: -0.130 local terms energy: -59.458073 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -292.997271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.997271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.997271 (E_RNA) where: Base-Base interactions energy: -196.227 where: short stacking energy: -82.654 Base-Backbone interact. energy: -0.097 local terms energy: -96.672847 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -264.329777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.329777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.329777 (E_RNA) where: Base-Base interactions energy: -171.061 where: short stacking energy: -77.554 Base-Backbone interact. energy: 1.019 local terms energy: -94.287707 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -272.591428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.591428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.591428 (E_RNA) where: Base-Base interactions energy: -184.636 where: short stacking energy: -71.035 Base-Backbone interact. energy: -0.021 local terms energy: -87.934565 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -20.022 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: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -274.371483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.371483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.371483 (E_RNA) where: Base-Base interactions energy: -190.822 where: short stacking energy: -77.077 Base-Backbone interact. energy: -0.123 local terms energy: -83.425709 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -21.479 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: 303 Temperature: 1.100000 Total energy: -266.361217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.361217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.361217 (E_RNA) where: Base-Base interactions energy: -180.763 where: short stacking energy: -73.855 Base-Backbone interact. energy: 0.295 local terms energy: -85.893624 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -224.922943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.922943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.922943 (E_RNA) where: Base-Base interactions energy: -155.395 where: short stacking energy: -54.276 Base-Backbone interact. energy: -0.690 local terms energy: -68.838150 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -9.367 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: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -181.855813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.855813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.855813 (E_RNA) where: Base-Base interactions energy: -120.009 where: short stacking energy: -60.482 Base-Backbone interact. energy: 0.745 local terms energy: -62.592650 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -10.273 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -15.886 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: 303 Temperature: 1.250000 Total energy: -94.640460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.640460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.640460 (E_RNA) where: Base-Base interactions energy: -39.290 where: short stacking energy: -30.906 Base-Backbone interact. energy: 4.265 local terms energy: -59.615974 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -88.391951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.391951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.391951 (E_RNA) where: Base-Base interactions energy: -28.500 where: short stacking energy: -27.076 Base-Backbone interact. energy: -0.003 local terms energy: -59.888409 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -9.306 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -2.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -82.715502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.715502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.715502 (E_RNA) where: Base-Base interactions energy: -31.955 where: short stacking energy: -31.955 Base-Backbone interact. energy: -0.251 local terms energy: -50.509912 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -10.097 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -299.235906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.235906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.235906 (E_RNA) where: Base-Base interactions energy: -208.010 where: short stacking energy: -89.477 Base-Backbone interact. energy: -0.170 local terms energy: -91.055898 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -272.454375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.454375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.454375 (E_RNA) where: Base-Base interactions energy: -183.409 where: short stacking energy: -83.519 Base-Backbone interact. energy: -0.023 local terms energy: -89.022014 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -23.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -282.291017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.291017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.291017 (E_RNA) where: Base-Base interactions energy: -191.105 where: short stacking energy: -87.475 Base-Backbone interact. energy: -0.028 local terms energy: -91.158374 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -263.618560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.618560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.618560 (E_RNA) where: Base-Base interactions energy: -179.689 where: short stacking energy: -68.986 Base-Backbone interact. energy: -0.646 local terms energy: -83.284185 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -257.417532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.417532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.417532 (E_RNA) where: Base-Base interactions energy: -170.084 where: short stacking energy: -83.093 Base-Backbone interact. energy: -0.003 local terms energy: -87.330576 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -200.018003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.018003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.018003 (E_RNA) where: Base-Base interactions energy: -135.542 where: short stacking energy: -60.217 Base-Backbone interact. energy: -0.702 local terms energy: -63.774293 where: bonds (distance) C4'-P energy: -7.193 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -156.834993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.834993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.834993 (E_RNA) where: Base-Base interactions energy: -89.871 where: short stacking energy: -53.377 Base-Backbone interact. energy: -0.225 local terms energy: -66.738086 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -12.890 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: 304 Temperature: 1.250000 Total energy: -101.715928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.715928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.715928 (E_RNA) where: Base-Base interactions energy: -43.964 where: short stacking energy: -37.007 Base-Backbone interact. energy: -0.024 local terms energy: -57.727790 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -3.751 tors. eta vs tors. theta energy: -7.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -98.574208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.574208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.574208 (E_RNA) where: Base-Base interactions energy: -43.888 where: short stacking energy: -34.536 Base-Backbone interact. energy: -0.684 local terms energy: -54.002108 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -2.836 tors. eta vs tors. theta energy: -1.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -85.166730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.166730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.166730 (E_RNA) where: Base-Base interactions energy: -34.635 where: short stacking energy: -32.141 Base-Backbone interact. energy: -0.312 local terms energy: -50.219884 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -10.329 flat angles P-C4'-P energy: -3.886 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -301.396504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.396504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.396504 (E_RNA) where: Base-Base interactions energy: -206.796 where: short stacking energy: -83.705 Base-Backbone interact. energy: -0.203 local terms energy: -94.396969 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -292.754064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.754064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.754064 (E_RNA) where: Base-Base interactions energy: -199.377 where: short stacking energy: -83.852 Base-Backbone interact. energy: -0.596 local terms energy: -92.780609 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -25.111 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: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -263.394516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.394516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.394516 (E_RNA) where: Base-Base interactions energy: -169.953 where: short stacking energy: -83.064 Base-Backbone interact. energy: -0.104 local terms energy: -93.337229 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -285.617279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.617279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.617279 (E_RNA) where: Base-Base interactions energy: -198.362 where: short stacking energy: -81.147 Base-Backbone interact. energy: 1.036 local terms energy: -88.291651 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -260.086312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.086312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.086312 (E_RNA) where: Base-Base interactions energy: -178.542 where: short stacking energy: -81.961 Base-Backbone interact. energy: -0.699 local terms energy: -80.845370 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -189.930735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.930735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.930735 (E_RNA) where: Base-Base interactions energy: -122.595 where: short stacking energy: -63.512 Base-Backbone interact. energy: -0.558 local terms energy: -66.778074 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -3.665 tors. eta vs tors. theta energy: -16.261 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: 305 Temperature: 1.200000 Total energy: -196.346491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.346491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.346491 (E_RNA) where: Base-Base interactions energy: -124.263 where: short stacking energy: -60.078 Base-Backbone interact. energy: -0.008 local terms energy: -72.074985 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -12.614 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: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -107.885520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.885520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.885520 (E_RNA) where: Base-Base interactions energy: -55.757 where: short stacking energy: -40.475 Base-Backbone interact. energy: 0.938 local terms energy: -53.066998 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -100.506674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.506674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.506674 (E_RNA) where: Base-Base interactions energy: -45.619 where: short stacking energy: -35.946 Base-Backbone interact. energy: 0.440 local terms energy: -55.327771 where: bonds (distance) C4'-P energy: -5.213 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -94.780620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.780620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.780620 (E_RNA) where: Base-Base interactions energy: -36.671 where: short stacking energy: -36.671 Base-Backbone interact. energy: -0.061 local terms energy: -58.049263 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -297.733296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.733296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.733296 (E_RNA) where: Base-Base interactions energy: -209.313 where: short stacking energy: -89.629 Base-Backbone interact. energy: 0.375 local terms energy: -88.795141 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -293.369678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.369678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.369678 (E_RNA) where: Base-Base interactions energy: -198.812 where: short stacking energy: -85.652 Base-Backbone interact. energy: -1.143 local terms energy: -93.414685 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -289.262258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.262258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.262258 (E_RNA) where: Base-Base interactions energy: -195.602 where: short stacking energy: -78.183 Base-Backbone interact. energy: -0.002 local terms energy: -93.658144 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -256.224143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.224143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.224143 (E_RNA) where: Base-Base interactions energy: -167.711 where: short stacking energy: -76.133 Base-Backbone interact. energy: -0.546 local terms energy: -87.966597 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -22.001 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: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -270.058408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.058408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.058408 (E_RNA) where: Base-Base interactions energy: -181.732 where: short stacking energy: -72.460 Base-Backbone interact. energy: 0.357 local terms energy: -88.682629 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -22.629 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: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -203.901701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.901701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.901701 (E_RNA) where: Base-Base interactions energy: -132.415 where: short stacking energy: -48.778 Base-Backbone interact. energy: -0.039 local terms energy: -71.447378 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -211.689747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.689747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.689747 (E_RNA) where: Base-Base interactions energy: -135.750 where: short stacking energy: -59.271 Base-Backbone interact. energy: -0.375 local terms energy: -75.565575 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -121.764234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.764234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.764234 (E_RNA) where: Base-Base interactions energy: -64.029 where: short stacking energy: -40.770 Base-Backbone interact. energy: -0.235 local terms energy: -57.499681 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -10.603 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -6.777 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: 306 Temperature: 1.300000 Total energy: -82.525784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.525784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.525784 (E_RNA) where: Base-Base interactions energy: -33.841 where: short stacking energy: -8.994 Base-Backbone interact. energy: -1.147 local terms energy: -47.537037 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -3.641 tors. eta vs tors. theta energy: 3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -80.873863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.873863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.873863 (E_RNA) where: Base-Base interactions energy: -30.415 where: short stacking energy: -25.573 Base-Backbone interact. energy: -0.228 local terms energy: -50.230516 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -10.832 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: 1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -294.145882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.145882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.145882 (E_RNA) where: Base-Base interactions energy: -210.394 where: short stacking energy: -86.874 Base-Backbone interact. energy: -0.003 local terms energy: -83.749228 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -290.624706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.624706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.624706 (E_RNA) where: Base-Base interactions energy: -198.321 where: short stacking energy: -81.496 Base-Backbone interact. energy: -0.003 local terms energy: -92.300062 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -285.379840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.379840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.379840 (E_RNA) where: Base-Base interactions energy: -191.112 where: short stacking energy: -85.527 Base-Backbone interact. energy: -0.396 local terms energy: -93.872056 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -266.229446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.229446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.229446 (E_RNA) where: Base-Base interactions energy: -190.615 where: short stacking energy: -83.540 Base-Backbone interact. energy: -0.464 local terms energy: -75.150661 where: bonds (distance) C4'-P energy: -6.034 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -24.038 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: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -244.070868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.070868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.070868 (E_RNA) where: Base-Base interactions energy: -166.859 where: short stacking energy: -69.665 Base-Backbone interact. energy: -0.335 local terms energy: -76.876791 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -11.754 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -18.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -198.501790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.501790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.501790 (E_RNA) where: Base-Base interactions energy: -118.763 where: short stacking energy: -55.106 Base-Backbone interact. energy: -0.256 local terms energy: -79.482965 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -16.091 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: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -197.652640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.652640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.652640 (E_RNA) where: Base-Base interactions energy: -139.679 where: short stacking energy: -70.054 Base-Backbone interact. energy: 0.515 local terms energy: -58.488603 where: bonds (distance) C4'-P energy: -10.156 bonds (distance) P-C4' energy: -10.632 flat angles C4'-P-C4' energy: -10.368 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -16.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -130.258497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.258497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.258497 (E_RNA) where: Base-Base interactions energy: -61.787 where: short stacking energy: -34.665 Base-Backbone interact. energy: -0.465 local terms energy: -68.006075 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -96.337524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.337524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.337524 (E_RNA) where: Base-Base interactions energy: -39.965 where: short stacking energy: -39.965 Base-Backbone interact. energy: -0.238 local terms energy: -56.134557 where: bonds (distance) C4'-P energy: -8.772 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -7.431 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: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -104.442557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.442557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.442557 (E_RNA) where: Base-Base interactions energy: -54.477 where: short stacking energy: -41.460 Base-Backbone interact. energy: -0.096 local terms energy: -49.869024 where: bonds (distance) C4'-P energy: -9.065 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: 0.786 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -299.295828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.295828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.295828 (E_RNA) where: Base-Base interactions energy: -202.204 where: short stacking energy: -88.789 Base-Backbone interact. energy: -0.005 local terms energy: -97.086791 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -302.638393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.638393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.638393 (E_RNA) where: Base-Base interactions energy: -212.529 where: short stacking energy: -86.207 Base-Backbone interact. energy: -0.108 local terms energy: -90.001337 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -290.711868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.711868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.711868 (E_RNA) where: Base-Base interactions energy: -205.447 where: short stacking energy: -90.999 Base-Backbone interact. energy: -0.019 local terms energy: -85.245906 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -272.125445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.125445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.125445 (E_RNA) where: Base-Base interactions energy: -183.396 where: short stacking energy: -79.102 Base-Backbone interact. energy: -0.090 local terms energy: -88.639134 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -20.959 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: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -259.535419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.535419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.535419 (E_RNA) where: Base-Base interactions energy: -169.411 where: short stacking energy: -80.715 Base-Backbone interact. energy: -0.377 local terms energy: -89.747493 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -21.416 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: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -217.883895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.883895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.883895 (E_RNA) where: Base-Base interactions energy: -137.727 where: short stacking energy: -69.048 Base-Backbone interact. energy: -0.990 local terms energy: -79.167581 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -10.452 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -192.884653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.884653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.884653 (E_RNA) where: Base-Base interactions energy: -122.975 where: short stacking energy: -47.904 Base-Backbone interact. energy: -0.124 local terms energy: -69.785032 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -132.619771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.619771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.619771 (E_RNA) where: Base-Base interactions energy: -84.709 where: short stacking energy: -39.097 Base-Backbone interact. energy: -0.831 local terms energy: -47.080456 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -10.350 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -5.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -96.532892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.532892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.532892 (E_RNA) where: Base-Base interactions energy: -32.802 where: short stacking energy: -32.802 Base-Backbone interact. energy: -0.250 local terms energy: -63.481708 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -6.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -92.302334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.302334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.302334 (E_RNA) where: Base-Base interactions energy: -41.631 where: short stacking energy: -36.772 Base-Backbone interact. energy: -0.458 local terms energy: -50.213315 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -9.321 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -4.844 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: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -300.995612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.995612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.995612 (E_RNA) where: Base-Base interactions energy: -208.620 where: short stacking energy: -89.775 Base-Backbone interact. energy: -0.200 local terms energy: -92.175154 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -283.040329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.040329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.040329 (E_RNA) where: Base-Base interactions energy: -198.733 where: short stacking energy: -89.137 Base-Backbone interact. energy: -0.244 local terms energy: -84.063417 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -285.370487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.370487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.370487 (E_RNA) where: Base-Base interactions energy: -196.002 where: short stacking energy: -89.824 Base-Backbone interact. energy: -0.016 local terms energy: -89.352850 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -280.403671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.403671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.403671 (E_RNA) where: Base-Base interactions energy: -199.424 where: short stacking energy: -85.409 Base-Backbone interact. energy: 1.284 local terms energy: -82.263845 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -258.671675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.671675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.671675 (E_RNA) where: Base-Base interactions energy: -170.828 where: short stacking energy: -73.405 Base-Backbone interact. energy: -0.572 local terms energy: -87.271985 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -213.515492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.515492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.515492 (E_RNA) where: Base-Base interactions energy: -134.463 where: short stacking energy: -61.774 Base-Backbone interact. energy: -0.290 local terms energy: -78.763061 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -209.346673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.346673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.346673 (E_RNA) where: Base-Base interactions energy: -131.464 where: short stacking energy: -58.683 Base-Backbone interact. energy: 2.070 local terms energy: -79.952551 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -13.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -99.630126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.630126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.630126 (E_RNA) where: Base-Base interactions energy: -39.143 where: short stacking energy: -29.068 Base-Backbone interact. energy: -1.776 local terms energy: -58.711563 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -10.416 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -6.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -89.587294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.587294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.587294 (E_RNA) where: Base-Base interactions energy: -30.654 where: short stacking energy: -28.428 Base-Backbone interact. energy: -0.337 local terms energy: -58.596081 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -1.640 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: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -82.950202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.950202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.950202 (E_RNA) where: Base-Base interactions energy: -32.965 where: short stacking energy: -22.743 Base-Backbone interact. energy: -0.347 local terms energy: -49.638740 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: 0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -303.403350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.403350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.403350 (E_RNA) where: Base-Base interactions energy: -209.496 where: short stacking energy: -84.874 Base-Backbone interact. energy: -0.105 local terms energy: -93.803114 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -294.470393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.470393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.470393 (E_RNA) where: Base-Base interactions energy: -203.448 where: short stacking energy: -82.758 Base-Backbone interact. energy: -0.260 local terms energy: -90.762180 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -24.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -283.506228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.506228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.506228 (E_RNA) where: Base-Base interactions energy: -194.168 where: short stacking energy: -88.848 Base-Backbone interact. energy: -0.008 local terms energy: -89.330051 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -274.133256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.133256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.133256 (E_RNA) where: Base-Base interactions energy: -187.399 where: short stacking energy: -80.507 Base-Backbone interact. energy: -0.530 local terms energy: -86.204778 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -20.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -220.821498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.821498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.821498 (E_RNA) where: Base-Base interactions energy: -147.676 where: short stacking energy: -65.501 Base-Backbone interact. energy: 0.168 local terms energy: -73.313330 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -16.048 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: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -228.081102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.081102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.081102 (E_RNA) where: Base-Base interactions energy: -150.681 where: short stacking energy: -61.727 Base-Backbone interact. energy: 0.805 local terms energy: -78.205176 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -16.710 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: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -190.569725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.569725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.569725 (E_RNA) where: Base-Base interactions energy: -121.845 where: short stacking energy: -56.336 Base-Backbone interact. energy: -0.108 local terms energy: -68.616125 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -11.085 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: 310 Temperature: 1.250000 Total energy: -139.559931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.559931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.559931 (E_RNA) where: Base-Base interactions energy: -85.406 where: short stacking energy: -45.927 Base-Backbone interact. energy: -0.371 local terms energy: -53.783138 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -10.538 flat angles P-C4'-P energy: -2.379 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -92.711029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.711029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.711029 (E_RNA) where: Base-Base interactions energy: -37.228 where: short stacking energy: -37.228 Base-Backbone interact. energy: -0.116 local terms energy: -55.367628 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -4.542 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: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -88.166013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.166013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.166013 (E_RNA) where: Base-Base interactions energy: -34.912 where: short stacking energy: -34.203 Base-Backbone interact. energy: -0.218 local terms energy: -53.036840 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -12.227 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -294.748191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.748191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.748191 (E_RNA) where: Base-Base interactions energy: -206.888 where: short stacking energy: -87.825 Base-Backbone interact. energy: -0.332 local terms energy: -87.527389 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -301.844002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.844002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.844002 (E_RNA) where: Base-Base interactions energy: -210.556 where: short stacking energy: -90.383 Base-Backbone interact. energy: -0.003 local terms energy: -91.284742 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -26.085 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: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -288.078657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.078657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.078657 (E_RNA) where: Base-Base interactions energy: -192.072 where: short stacking energy: -85.621 Base-Backbone interact. energy: -0.005 local terms energy: -96.001784 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -263.475377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.475377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.475377 (E_RNA) where: Base-Base interactions energy: -184.908 where: short stacking energy: -79.951 Base-Backbone interact. energy: 1.004 local terms energy: -79.571158 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -20.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -221.498493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.498493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.498493 (E_RNA) where: Base-Base interactions energy: -145.616 where: short stacking energy: -63.564 Base-Backbone interact. energy: -0.176 local terms energy: -75.706202 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -231.769747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.769747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.769747 (E_RNA) where: Base-Base interactions energy: -151.050 where: short stacking energy: -72.087 Base-Backbone interact. energy: -0.061 local terms energy: -80.658074 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -174.065725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.065725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.065725 (E_RNA) where: Base-Base interactions energy: -111.129 where: short stacking energy: -47.511 Base-Backbone interact. energy: -0.699 local terms energy: -62.237408 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -3.089 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -148.256093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.256093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.256093 (E_RNA) where: Base-Base interactions energy: -82.236 where: short stacking energy: -32.503 Base-Backbone interact. energy: -0.303 local terms energy: -65.717424 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -6.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -95.031458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.031458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.031458 (E_RNA) where: Base-Base interactions energy: -50.415 where: short stacking energy: -33.782 Base-Backbone interact. energy: -0.275 local terms energy: -44.340806 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -9.765 flat angles P-C4'-P energy: -1.138 tors. eta vs tors. theta energy: -1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -87.513413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.513413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.513413 (E_RNA) where: Base-Base interactions energy: -30.897 where: short stacking energy: -25.701 Base-Backbone interact. energy: -0.031 local terms energy: -56.585655 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -305.381785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.381785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.381785 (E_RNA) where: Base-Base interactions energy: -214.032 where: short stacking energy: -88.424 Base-Backbone interact. energy: -0.002 local terms energy: -91.347278 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -293.836191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.836191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.836191 (E_RNA) where: Base-Base interactions energy: -202.248 where: short stacking energy: -80.859 Base-Backbone interact. energy: 0.258 local terms energy: -91.845913 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -290.094804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.094804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.094804 (E_RNA) where: Base-Base interactions energy: -203.541 where: short stacking energy: -95.291 Base-Backbone interact. energy: -0.032 local terms energy: -86.522369 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -25.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -252.829646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.829646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.829646 (E_RNA) where: Base-Base interactions energy: -173.879 where: short stacking energy: -67.949 Base-Backbone interact. energy: -0.818 local terms energy: -78.132032 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -16.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -249.125815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.125815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.125815 (E_RNA) where: Base-Base interactions energy: -168.702 where: short stacking energy: -72.701 Base-Backbone interact. energy: -0.120 local terms energy: -80.304322 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -19.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -220.003528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.003528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.003528 (E_RNA) where: Base-Base interactions energy: -149.395 where: short stacking energy: -74.046 Base-Backbone interact. energy: -0.004 local terms energy: -70.604852 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -153.726203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.726203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.726203 (E_RNA) where: Base-Base interactions energy: -93.884 where: short stacking energy: -41.284 Base-Backbone interact. energy: -0.128 local terms energy: -59.713560 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -158.553315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.553315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.553315 (E_RNA) where: Base-Base interactions energy: -95.750 where: short stacking energy: -49.866 Base-Backbone interact. energy: -0.728 local terms energy: -62.075452 where: bonds (distance) C4'-P energy: -9.938 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -11.977 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -8.068 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: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -107.879533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.879533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.879533 (E_RNA) where: Base-Base interactions energy: -55.591 where: short stacking energy: -37.022 Base-Backbone interact. energy: -0.313 local terms energy: -51.975834 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -10.869 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -89.279568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.279568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.279568 (E_RNA) where: Base-Base interactions energy: -48.118 where: short stacking energy: -24.642 Base-Backbone interact. energy: 1.688 local terms energy: -42.850304 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: 6.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -300.194104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.194104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.194104 (E_RNA) where: Base-Base interactions energy: -207.951 where: short stacking energy: -86.493 Base-Backbone interact. energy: -0.013 local terms energy: -92.229734 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -296.420942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.420942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.420942 (E_RNA) where: Base-Base interactions energy: -198.900 where: short stacking energy: -91.415 Base-Backbone interact. energy: -0.226 local terms energy: -97.294927 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -293.481571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.481571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.481571 (E_RNA) where: Base-Base interactions energy: -203.121 where: short stacking energy: -81.601 Base-Backbone interact. energy: -0.096 local terms energy: -90.264872 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -22.280 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: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -254.342874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.342874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.342874 (E_RNA) where: Base-Base interactions energy: -175.961 where: short stacking energy: -79.119 Base-Backbone interact. energy: -0.012 local terms energy: -78.369844 where: bonds (distance) C4'-P energy: -9.828 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -239.066909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.066909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.066909 (E_RNA) where: Base-Base interactions energy: -156.863 where: short stacking energy: -67.907 Base-Backbone interact. energy: -0.260 local terms energy: -81.943818 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -211.460913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.460913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.460913 (E_RNA) where: Base-Base interactions energy: -133.405 where: short stacking energy: -53.345 Base-Backbone interact. energy: -0.092 local terms energy: -77.963752 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -11.863 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: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -111.498271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.498271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.498271 (E_RNA) where: Base-Base interactions energy: -56.441 where: short stacking energy: -29.438 Base-Backbone interact. energy: 1.040 local terms energy: -56.096734 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -165.236147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.236147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.236147 (E_RNA) where: Base-Base interactions energy: -97.812 where: short stacking energy: -52.373 Base-Backbone interact. energy: 0.275 local terms energy: -67.699413 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: -15.770 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: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -97.427325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.427325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.427325 (E_RNA) where: Base-Base interactions energy: -43.773 where: short stacking energy: -35.146 Base-Backbone interact. energy: -1.459 local terms energy: -52.194456 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -11.259 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -88.416165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.416165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.416165 (E_RNA) where: Base-Base interactions energy: -37.778 where: short stacking energy: -22.842 Base-Backbone interact. energy: -0.180 local terms energy: -50.458103 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -7.002 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -3.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -304.094092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.094092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.094092 (E_RNA) where: Base-Base interactions energy: -206.764 where: short stacking energy: -93.812 Base-Backbone interact. energy: -0.004 local terms energy: -97.326762 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -303.190218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.190218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.190218 (E_RNA) where: Base-Base interactions energy: -207.556 where: short stacking energy: -88.021 Base-Backbone interact. energy: -0.266 local terms energy: -95.368593 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -27.220 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: 314 Temperature: 1.000000 Total energy: -266.640832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.640832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.640832 (E_RNA) where: Base-Base interactions energy: -177.846 where: short stacking energy: -67.697 Base-Backbone interact. energy: -0.175 local terms energy: -88.619877 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -20.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -302.427668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.427668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.427668 (E_RNA) where: Base-Base interactions energy: -203.038 where: short stacking energy: -81.681 Base-Backbone interact. energy: -0.481 local terms energy: -98.908367 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -240.787618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.787618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.787618 (E_RNA) where: Base-Base interactions energy: -160.615 where: short stacking energy: -74.151 Base-Backbone interact. energy: -0.757 local terms energy: -79.415168 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -207.481122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.481122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.481122 (E_RNA) where: Base-Base interactions energy: -133.534 where: short stacking energy: -55.695 Base-Backbone interact. energy: -0.039 local terms energy: -73.907913 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -11.309 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -13.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -189.412528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.412528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.412528 (E_RNA) where: Base-Base interactions energy: -116.511 where: short stacking energy: -47.826 Base-Backbone interact. energy: -0.933 local terms energy: -71.968293 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -8.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -105.533588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.533588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.533588 (E_RNA) where: Base-Base interactions energy: -39.792 where: short stacking energy: -37.056 Base-Backbone interact. energy: -0.420 local terms energy: -65.321992 where: bonds (distance) C4'-P energy: -9.302 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -6.607 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: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -132.066062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.066062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.066062 (E_RNA) where: Base-Base interactions energy: -76.323 where: short stacking energy: -28.409 Base-Backbone interact. energy: -0.502 local terms energy: -55.240951 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: 1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -100.032499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.032499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.032499 (E_RNA) where: Base-Base interactions energy: -39.825 where: short stacking energy: -30.162 Base-Backbone interact. energy: -0.182 local terms energy: -60.025709 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -10.422 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -7.984 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: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -303.165532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.165532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.165532 (E_RNA) where: Base-Base interactions energy: -206.231 where: short stacking energy: -95.358 Base-Backbone interact. energy: -0.011 local terms energy: -96.923679 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -294.120810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.120810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.120810 (E_RNA) where: Base-Base interactions energy: -206.700 where: short stacking energy: -83.785 Base-Backbone interact. energy: -0.239 local terms energy: -87.181068 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -253.906758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.906758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.906758 (E_RNA) where: Base-Base interactions energy: -172.826 where: short stacking energy: -75.219 Base-Backbone interact. energy: 0.050 local terms energy: -81.130739 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -17.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -287.365715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.365715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.365715 (E_RNA) where: Base-Base interactions energy: -197.425 where: short stacking energy: -78.886 Base-Backbone interact. energy: -0.039 local terms energy: -89.901735 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -243.567687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.567687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.567687 (E_RNA) where: Base-Base interactions energy: -168.053 where: short stacking energy: -76.935 Base-Backbone interact. energy: -0.002 local terms energy: -75.512635 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -211.376685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.376685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.376685 (E_RNA) where: Base-Base interactions energy: -134.007 where: short stacking energy: -55.852 Base-Backbone interact. energy: 0.510 local terms energy: -77.878771 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -209.289304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.289304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.289304 (E_RNA) where: Base-Base interactions energy: -149.289 where: short stacking energy: -67.446 Base-Backbone interact. energy: 0.691 local terms energy: -60.692095 where: bonds (distance) C4'-P energy: -10.122 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -10.886 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -134.903217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.903217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.903217 (E_RNA) where: Base-Base interactions energy: -76.301 where: short stacking energy: -30.880 Base-Backbone interact. energy: -0.746 local terms energy: -57.856578 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -10.959 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -1.583 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: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -89.479313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.479313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.479313 (E_RNA) where: Base-Base interactions energy: -33.157 where: short stacking energy: -29.596 Base-Backbone interact. energy: 0.382 local terms energy: -56.704918 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -0.712 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: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -98.231006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.231006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.231006 (E_RNA) where: Base-Base interactions energy: -35.758 where: short stacking energy: -35.758 Base-Backbone interact. energy: -0.067 local terms energy: -62.406804 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -10.439 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -299.113236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.113236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.113236 (E_RNA) where: Base-Base interactions energy: -212.624 where: short stacking energy: -86.285 Base-Backbone interact. energy: -0.542 local terms energy: -85.947283 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -24.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -292.373984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.373984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.373984 (E_RNA) where: Base-Base interactions energy: -198.206 where: short stacking energy: -84.916 Base-Backbone interact. energy: -0.197 local terms energy: -93.970898 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -293.289514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.289514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.289514 (E_RNA) where: Base-Base interactions energy: -197.131 where: short stacking energy: -93.022 Base-Backbone interact. energy: -0.004 local terms energy: -96.154598 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -289.606802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.606802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.606802 (E_RNA) where: Base-Base interactions energy: -198.591 where: short stacking energy: -82.739 Base-Backbone interact. energy: -1.104 local terms energy: -89.912352 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -270.675560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.675560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.675560 (E_RNA) where: Base-Base interactions energy: -188.896 where: short stacking energy: -84.891 Base-Backbone interact. energy: -0.125 local terms energy: -81.654604 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -209.196643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.196643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.196643 (E_RNA) where: Base-Base interactions energy: -140.513 where: short stacking energy: -63.009 Base-Backbone interact. energy: -0.646 local terms energy: -68.037648 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -14.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -145.050087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.050087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.050087 (E_RNA) where: Base-Base interactions energy: -81.919 where: short stacking energy: -55.002 Base-Backbone interact. energy: 0.256 local terms energy: -63.386409 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -211.391189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.391189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.391189 (E_RNA) where: Base-Base interactions energy: -148.268 where: short stacking energy: -58.512 Base-Backbone interact. energy: 1.210 local terms energy: -64.332890 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -3.884 tors. eta vs tors. theta energy: -10.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -89.636374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.636374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.636374 (E_RNA) where: Base-Base interactions energy: -36.567 where: short stacking energy: -36.567 Base-Backbone interact. energy: -0.312 local terms energy: -52.756795 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -1.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -87.856356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.856356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.856356 (E_RNA) where: Base-Base interactions energy: -30.178 where: short stacking energy: -30.178 Base-Backbone interact. energy: -0.078 local terms energy: -57.600095 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -3.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -300.387024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.387024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.387024 (E_RNA) where: Base-Base interactions energy: -209.885 where: short stacking energy: -86.399 Base-Backbone interact. energy: -0.005 local terms energy: -90.497022 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -24.686 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: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -299.274759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.274759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.274759 (E_RNA) where: Base-Base interactions energy: -199.002 where: short stacking energy: -94.624 Base-Backbone interact. energy: -0.498 local terms energy: -99.774346 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -295.871071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.871071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.871071 (E_RNA) where: Base-Base interactions energy: -203.498 where: short stacking energy: -91.669 Base-Backbone interact. energy: -0.005 local terms energy: -92.367717 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -281.182842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.182842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.182842 (E_RNA) where: Base-Base interactions energy: -194.756 where: short stacking energy: -79.306 Base-Backbone interact. energy: -0.099 local terms energy: -86.328527 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -24.891 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: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -264.217992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.217992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.217992 (E_RNA) where: Base-Base interactions energy: -172.088 where: short stacking energy: -80.165 Base-Backbone interact. energy: -0.022 local terms energy: -92.107566 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -205.992861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.992861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.992861 (E_RNA) where: Base-Base interactions energy: -136.002 where: short stacking energy: -56.140 Base-Backbone interact. energy: -0.248 local terms energy: -69.742999 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -9.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -139.247665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.247665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.247665 (E_RNA) where: Base-Base interactions energy: -84.966 where: short stacking energy: -32.904 Base-Backbone interact. energy: 0.713 local terms energy: -54.994329 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -10.721 flat angles P-C4'-P energy: -4.934 tors. eta vs tors. theta energy: -2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -191.869300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.869300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.869300 (E_RNA) where: Base-Base interactions energy: -127.635 where: short stacking energy: -51.311 Base-Backbone interact. energy: -0.234 local terms energy: -64.000412 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -10.876 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -103.977000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.977000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.977000 (E_RNA) where: Base-Base interactions energy: -44.452 where: short stacking energy: -38.589 Base-Backbone interact. energy: -0.841 local terms energy: -58.684094 where: bonds (distance) C4'-P energy: -8.984 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -97.556170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.556170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.556170 (E_RNA) where: Base-Base interactions energy: -33.604 where: short stacking energy: -31.886 Base-Backbone interact. energy: -0.227 local terms energy: -63.725170 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -297.686594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.686594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.686594 (E_RNA) where: Base-Base interactions energy: -200.579 where: short stacking energy: -95.313 Base-Backbone interact. energy: -0.004 local terms energy: -97.102921 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -296.130175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.130175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.130175 (E_RNA) where: Base-Base interactions energy: -207.529 where: short stacking energy: -85.174 Base-Backbone interact. energy: -0.011 local terms energy: -88.590668 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -286.352350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.352350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.352350 (E_RNA) where: Base-Base interactions energy: -191.243 where: short stacking energy: -84.493 Base-Backbone interact. energy: -0.475 local terms energy: -94.634742 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -25.923 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: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -274.549868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.549868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.549868 (E_RNA) where: Base-Base interactions energy: -188.474 where: short stacking energy: -81.304 Base-Backbone interact. energy: -0.141 local terms energy: -85.935764 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -23.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -279.150792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.150792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.150792 (E_RNA) where: Base-Base interactions energy: -195.711 where: short stacking energy: -80.577 Base-Backbone interact. energy: -0.009 local terms energy: -83.431266 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -210.352644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.352644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.352644 (E_RNA) where: Base-Base interactions energy: -131.798 where: short stacking energy: -56.441 Base-Backbone interact. energy: -0.020 local terms energy: -78.534290 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -13.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -190.853035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.853035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.853035 (E_RNA) where: Base-Base interactions energy: -126.315 where: short stacking energy: -45.534 Base-Backbone interact. energy: -0.424 local terms energy: -64.114643 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -9.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -136.677663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.677663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.677663 (E_RNA) where: Base-Base interactions energy: -78.271 where: short stacking energy: -38.522 Base-Backbone interact. energy: -0.762 local terms energy: -57.644998 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -10.912 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -3.870 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: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -91.576412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.576412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.576412 (E_RNA) where: Base-Base interactions energy: -41.754 where: short stacking energy: -28.491 Base-Backbone interact. energy: -0.250 local terms energy: -49.571998 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -1.728 tors. eta vs tors. theta energy: -2.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -87.018444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.018444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.018444 (E_RNA) where: Base-Base interactions energy: -36.417 where: short stacking energy: -29.935 Base-Backbone interact. energy: -0.099 local terms energy: -50.502281 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -298.613854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.613854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.613854 (E_RNA) where: Base-Base interactions energy: -198.503 where: short stacking energy: -82.665 Base-Backbone interact. energy: -1.542 local terms energy: -98.568667 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -28.269 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -299.358807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.358807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.358807 (E_RNA) where: Base-Base interactions energy: -207.697 where: short stacking energy: -87.075 Base-Backbone interact. energy: 0.212 local terms energy: -91.874059 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -285.241755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.241755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.241755 (E_RNA) where: Base-Base interactions energy: -190.567 where: short stacking energy: -83.619 Base-Backbone interact. energy: -0.974 local terms energy: -93.700942 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -26.971 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: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -285.240198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.240198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.240198 (E_RNA) where: Base-Base interactions energy: -198.317 where: short stacking energy: -91.749 Base-Backbone interact. energy: -0.002 local terms energy: -86.921068 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -13.057 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -266.522946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.522946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.522946 (E_RNA) where: Base-Base interactions energy: -175.985 where: short stacking energy: -70.524 Base-Backbone interact. energy: -0.001 local terms energy: -90.536648 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -183.247047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.247047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.247047 (E_RNA) where: Base-Base interactions energy: -117.203 where: short stacking energy: -45.323 Base-Backbone interact. energy: -0.370 local terms energy: -65.673829 where: bonds (distance) C4'-P energy: -11.774 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -186.200532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.200532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.200532 (E_RNA) where: Base-Base interactions energy: -117.290 where: short stacking energy: -62.446 Base-Backbone interact. energy: -1.097 local terms energy: -67.813520 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -14.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -159.177818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.177818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.177818 (E_RNA) where: Base-Base interactions energy: -79.704 where: short stacking energy: -43.101 Base-Backbone interact. energy: -0.105 local terms energy: -79.368863 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -99.968542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.968542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.968542 (E_RNA) where: Base-Base interactions energy: -42.905 where: short stacking energy: -21.928 Base-Backbone interact. energy: -1.599 local terms energy: -55.464997 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: 2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -97.429351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.429351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.429351 (E_RNA) where: Base-Base interactions energy: -40.027 where: short stacking energy: -38.291 Base-Backbone interact. energy: -0.403 local terms energy: -56.999070 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -301.002975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.002975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.002975 (E_RNA) where: Base-Base interactions energy: -204.973 where: short stacking energy: -89.428 Base-Backbone interact. energy: -0.001 local terms energy: -96.028725 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -296.329643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.329643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.329643 (E_RNA) where: Base-Base interactions energy: -197.629 where: short stacking energy: -89.657 Base-Backbone interact. energy: -0.335 local terms energy: -98.364849 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -28.390 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: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -290.838954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.838954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.838954 (E_RNA) where: Base-Base interactions energy: -197.615 where: short stacking energy: -92.880 Base-Backbone interact. energy: -0.071 local terms energy: -93.152193 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -14.858 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: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -284.077461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.077461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.077461 (E_RNA) where: Base-Base interactions energy: -199.297 where: short stacking energy: -81.723 Base-Backbone interact. energy: 0.795 local terms energy: -85.575313 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -11.303 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -282.652681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.652681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.652681 (E_RNA) where: Base-Base interactions energy: -196.479 where: short stacking energy: -81.084 Base-Backbone interact. energy: -0.221 local terms energy: -85.952910 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -208.794251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.794251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.794251 (E_RNA) where: Base-Base interactions energy: -133.185 where: short stacking energy: -53.059 Base-Backbone interact. energy: -0.138 local terms energy: -75.471443 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -9.069 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: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -206.623256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.623256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.623256 (E_RNA) where: Base-Base interactions energy: -133.678 where: short stacking energy: -66.753 Base-Backbone interact. energy: -0.437 local terms energy: -72.508278 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -179.968818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.968818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.968818 (E_RNA) where: Base-Base interactions energy: -123.499 where: short stacking energy: -53.367 Base-Backbone interact. energy: 0.312 local terms energy: -56.782052 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -10.714 flat angles P-C4'-P energy: -3.420 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -92.567418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.567418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.567418 (E_RNA) where: Base-Base interactions energy: -33.605 where: short stacking energy: -30.196 Base-Backbone interact. energy: -0.231 local terms energy: -58.731836 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -1.825 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: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -107.485669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.485669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.485669 (E_RNA) where: Base-Base interactions energy: -54.095 where: short stacking energy: -35.506 Base-Backbone interact. energy: -0.248 local terms energy: -53.142570 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -10.321 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: 0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -299.317708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.317708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.317708 (E_RNA) where: Base-Base interactions energy: -209.336 where: short stacking energy: -89.363 Base-Backbone interact. energy: -0.023 local terms energy: -89.958661 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -296.553270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.553270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.553270 (E_RNA) where: Base-Base interactions energy: -201.291 where: short stacking energy: -85.078 Base-Backbone interact. energy: -0.039 local terms energy: -95.223447 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -26.574 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: 321 Temperature: 1.000000 Total energy: -289.232539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.232539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.232539 (E_RNA) where: Base-Base interactions energy: -193.387 where: short stacking energy: -82.540 Base-Backbone interact. energy: -0.000 local terms energy: -95.845394 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -26.668 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: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -278.122998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.122998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.122998 (E_RNA) where: Base-Base interactions energy: -187.918 where: short stacking energy: -80.711 Base-Backbone interact. energy: -0.363 local terms energy: -89.841981 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -269.952813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.952813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.952813 (E_RNA) where: Base-Base interactions energy: -197.453 where: short stacking energy: -81.382 Base-Backbone interact. energy: -0.006 local terms energy: -72.493919 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -4.404 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -214.241848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.241848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.241848 (E_RNA) where: Base-Base interactions energy: -136.339 where: short stacking energy: -56.372 Base-Backbone interact. energy: -0.062 local terms energy: -77.841385 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -12.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -213.244371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.244371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.244371 (E_RNA) where: Base-Base interactions energy: -146.941 where: short stacking energy: -58.636 Base-Backbone interact. energy: -1.291 local terms energy: -65.012408 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -11.520 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: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -157.714757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.714757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.714757 (E_RNA) where: Base-Base interactions energy: -92.920 where: short stacking energy: -47.734 Base-Backbone interact. energy: -0.016 local terms energy: -64.778763 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -13.993 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: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -96.933145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.933145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.933145 (E_RNA) where: Base-Base interactions energy: -47.887 where: short stacking energy: -44.330 Base-Backbone interact. energy: -0.147 local terms energy: -48.899148 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -7.461 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -109.527471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.527471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.527471 (E_RNA) where: Base-Base interactions energy: -62.476 where: short stacking energy: -29.177 Base-Backbone interact. energy: -0.730 local terms energy: -46.321640 where: bonds (distance) C4'-P energy: -8.521 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -294.284606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.284606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.284606 (E_RNA) where: Base-Base interactions energy: -205.940 where: short stacking energy: -87.080 Base-Backbone interact. energy: 0.663 local terms energy: -89.007077 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -24.010 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: 322 Temperature: 0.950000 Total energy: -289.230871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.230871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.230871 (E_RNA) where: Base-Base interactions energy: -201.740 where: short stacking energy: -88.760 Base-Backbone interact. energy: -1.054 local terms energy: -86.437158 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -285.542009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.542009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.542009 (E_RNA) where: Base-Base interactions energy: -188.429 where: short stacking energy: -86.623 Base-Backbone interact. energy: -0.014 local terms energy: -97.098674 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -26.301 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: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -271.502408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.502408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.502408 (E_RNA) where: Base-Base interactions energy: -180.306 where: short stacking energy: -74.541 Base-Backbone interact. energy: 1.172 local terms energy: -92.368568 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -21.400 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: 322 Temperature: 1.100000 Total energy: -285.768503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.768503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.768503 (E_RNA) where: Base-Base interactions energy: -200.876 where: short stacking energy: -83.873 Base-Backbone interact. energy: -0.003 local terms energy: -84.888829 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -221.568241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.568241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.568241 (E_RNA) where: Base-Base interactions energy: -146.122 where: short stacking energy: -61.957 Base-Backbone interact. energy: -1.346 local terms energy: -74.100580 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -11.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -191.537436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.537436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.537436 (E_RNA) where: Base-Base interactions energy: -128.718 where: short stacking energy: -43.410 Base-Backbone interact. energy: -1.058 local terms energy: -61.761376 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -8.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -138.404177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.404177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.404177 (E_RNA) where: Base-Base interactions energy: -67.090 where: short stacking energy: -39.675 Base-Backbone interact. energy: 0.597 local terms energy: -71.911211 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -10.142 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: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -94.624937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.624937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.624937 (E_RNA) where: Base-Base interactions energy: -40.596 where: short stacking energy: -27.434 Base-Backbone interact. energy: -0.297 local terms energy: -53.731989 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -7.654 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -89.639456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.639456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.639456 (E_RNA) where: Base-Base interactions energy: -26.862 where: short stacking energy: -25.469 Base-Backbone interact. energy: 2.509 local terms energy: -65.287141 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -4.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -296.377155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.377155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.377155 (E_RNA) where: Base-Base interactions energy: -207.675 where: short stacking energy: -85.185 Base-Backbone interact. energy: 2.097 local terms energy: -90.799638 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -23.155 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: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -296.580807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.580807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.580807 (E_RNA) where: Base-Base interactions energy: -201.135 where: short stacking energy: -88.024 Base-Backbone interact. energy: -0.170 local terms energy: -95.275507 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -281.591221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.591221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.591221 (E_RNA) where: Base-Base interactions energy: -191.619 where: short stacking energy: -85.701 Base-Backbone interact. energy: -0.003 local terms energy: -89.969774 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -278.502766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.502766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.502766 (E_RNA) where: Base-Base interactions energy: -188.222 where: short stacking energy: -90.105 Base-Backbone interact. energy: -0.894 local terms energy: -89.386665 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -10.556 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: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -277.781351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.781351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.781351 (E_RNA) where: Base-Base interactions energy: -188.989 where: short stacking energy: -81.381 Base-Backbone interact. energy: -0.202 local terms energy: -88.590496 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -203.488014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.488014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.488014 (E_RNA) where: Base-Base interactions energy: -130.447 where: short stacking energy: -48.475 Base-Backbone interact. energy: -0.103 local terms energy: -72.937077 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -10.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -200.033900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.033900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.033900 (E_RNA) where: Base-Base interactions energy: -125.169 where: short stacking energy: -56.285 Base-Backbone interact. energy: -0.143 local terms energy: -74.721528 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -124.278009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.278009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.278009 (E_RNA) where: Base-Base interactions energy: -65.367 where: short stacking energy: -35.537 Base-Backbone interact. energy: -0.560 local terms energy: -58.350303 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -10.698 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -2.005 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: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -84.630685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.630685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.630685 (E_RNA) where: Base-Base interactions energy: -35.209 where: short stacking energy: -35.209 Base-Backbone interact. energy: -0.186 local terms energy: -49.235831 where: bonds (distance) C4'-P energy: -10.204 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: 0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -86.348299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.348299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.348299 (E_RNA) where: Base-Base interactions energy: -34.502 where: short stacking energy: -24.988 Base-Backbone interact. energy: -0.076 local terms energy: -51.770483 where: bonds (distance) C4'-P energy: -9.555 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -302.353046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.353046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.353046 (E_RNA) where: Base-Base interactions energy: -202.137 where: short stacking energy: -90.179 Base-Backbone interact. energy: -0.002 local terms energy: -100.213902 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -27.022 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: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -298.873134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.873134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.873134 (E_RNA) where: Base-Base interactions energy: -204.268 where: short stacking energy: -88.602 Base-Backbone interact. energy: -0.291 local terms energy: -94.314237 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -282.892625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.892625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.892625 (E_RNA) where: Base-Base interactions energy: -195.860 where: short stacking energy: -94.049 Base-Backbone interact. energy: -0.006 local terms energy: -87.026691 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -282.608725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.608725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.608725 (E_RNA) where: Base-Base interactions energy: -198.012 where: short stacking energy: -88.058 Base-Backbone interact. energy: -0.006 local terms energy: -84.590721 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -281.691000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.691000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.691000 (E_RNA) where: Base-Base interactions energy: -196.042 where: short stacking energy: -82.833 Base-Backbone interact. energy: -0.004 local terms energy: -85.644523 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -23.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -219.579204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.579204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.579204 (E_RNA) where: Base-Base interactions energy: -147.195 where: short stacking energy: -62.000 Base-Backbone interact. energy: -1.368 local terms energy: -71.016634 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -14.693 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: 324 Temperature: 1.200000 Total energy: -191.433547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.433547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.433547 (E_RNA) where: Base-Base interactions energy: -124.603 where: short stacking energy: -49.817 Base-Backbone interact. energy: 0.196 local terms energy: -67.026724 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -2.341 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -98.976235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.976235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.976235 (E_RNA) where: Base-Base interactions energy: -41.897 where: short stacking energy: -23.378 Base-Backbone interact. energy: -0.926 local terms energy: -56.153066 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -0.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -95.265700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.265700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.265700 (E_RNA) where: Base-Base interactions energy: -40.135 where: short stacking energy: -37.329 Base-Backbone interact. energy: -0.920 local terms energy: -54.210500 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -2.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -81.943284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.943284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.943284 (E_RNA) where: Base-Base interactions energy: -26.473 where: short stacking energy: -21.551 Base-Backbone interact. energy: -0.485 local terms energy: -54.985656 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -11.311 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -299.207860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.207860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.207860 (E_RNA) where: Base-Base interactions energy: -204.216 where: short stacking energy: -92.889 Base-Backbone interact. energy: 2.047 local terms energy: -97.039443 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -285.188545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.188545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.188545 (E_RNA) where: Base-Base interactions energy: -193.701 where: short stacking energy: -90.406 Base-Backbone interact. energy: -0.004 local terms energy: -91.484016 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -282.167876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.167876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.167876 (E_RNA) where: Base-Base interactions energy: -193.042 where: short stacking energy: -79.997 Base-Backbone interact. energy: -0.001 local terms energy: -89.125016 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -284.139712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.139712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.139712 (E_RNA) where: Base-Base interactions energy: -196.791 where: short stacking energy: -88.560 Base-Backbone interact. energy: -0.003 local terms energy: -87.345887 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -264.781814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.781814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.781814 (E_RNA) where: Base-Base interactions energy: -177.557 where: short stacking energy: -78.753 Base-Backbone interact. energy: -0.166 local terms energy: -87.058724 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -21.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -216.810134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.810134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.810134 (E_RNA) where: Base-Base interactions energy: -142.941 where: short stacking energy: -73.738 Base-Backbone interact. energy: 1.942 local terms energy: -75.811278 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -19.012 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: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -166.762442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.762442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.762442 (E_RNA) where: Base-Base interactions energy: -99.671 where: short stacking energy: -44.115 Base-Backbone interact. energy: -0.073 local terms energy: -67.018402 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -11.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -94.693196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.693196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.693196 (E_RNA) where: Base-Base interactions energy: -32.202 where: short stacking energy: -32.202 Base-Backbone interact. energy: -0.044 local terms energy: -62.447787 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -4.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -119.232572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.232572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.232572 (E_RNA) where: Base-Base interactions energy: -53.236 where: short stacking energy: -42.303 Base-Backbone interact. energy: -0.129 local terms energy: -65.867656 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -6.127 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: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -80.508741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.508741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.508741 (E_RNA) where: Base-Base interactions energy: -31.965 where: short stacking energy: -26.740 Base-Backbone interact. energy: -0.371 local terms energy: -48.172696 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -10.698 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: 0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -297.448411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.448411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.448411 (E_RNA) where: Base-Base interactions energy: -202.070 where: short stacking energy: -97.427 Base-Backbone interact. energy: -0.006 local terms energy: -95.372257 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -13.494 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: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -296.334612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.334612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.334612 (E_RNA) where: Base-Base interactions energy: -201.397 where: short stacking energy: -93.757 Base-Backbone interact. energy: -0.000 local terms energy: -94.937208 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -25.463 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: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -275.187013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.187013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.187013 (E_RNA) where: Base-Base interactions energy: -188.290 where: short stacking energy: -78.432 Base-Backbone interact. energy: -1.214 local terms energy: -85.683130 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -278.589147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.589147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.589147 (E_RNA) where: Base-Base interactions energy: -190.768 where: short stacking energy: -82.019 Base-Backbone interact. energy: 0.574 local terms energy: -88.395174 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -254.675509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.675509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.675509 (E_RNA) where: Base-Base interactions energy: -171.752 where: short stacking energy: -74.191 Base-Backbone interact. energy: -0.928 local terms energy: -81.995510 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -208.327787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.327787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.327787 (E_RNA) where: Base-Base interactions energy: -133.029 where: short stacking energy: -62.573 Base-Backbone interact. energy: -0.047 local terms energy: -75.251171 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -14.948 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: 326 Temperature: 1.200000 Total energy: -153.510583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.510583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.510583 (E_RNA) where: Base-Base interactions energy: -90.818 where: short stacking energy: -43.333 Base-Backbone interact. energy: -0.114 local terms energy: -62.578602 where: bonds (distance) C4'-P energy: -10.201 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -111.412893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.412893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.412893 (E_RNA) where: Base-Base interactions energy: -43.582 where: short stacking energy: -41.106 Base-Backbone interact. energy: -0.055 local terms energy: -67.775757 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -108.620117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.620117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.620117 (E_RNA) where: Base-Base interactions energy: -41.415 where: short stacking energy: -34.532 Base-Backbone interact. energy: -0.280 local terms energy: -66.924632 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -8.530 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: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -87.419609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.419609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.419609 (E_RNA) where: Base-Base interactions energy: -26.007 where: short stacking energy: -20.921 Base-Backbone interact. energy: 1.188 local terms energy: -62.600547 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -9.348 flat angles P-C4'-P energy: -4.736 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -297.758732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.758732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.758732 (E_RNA) where: Base-Base interactions energy: -203.775 where: short stacking energy: -91.265 Base-Backbone interact. energy: -0.251 local terms energy: -93.732806 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -26.022 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: 327 Temperature: 0.950000 Total energy: -298.221155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.221155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.221155 (E_RNA) where: Base-Base interactions energy: -201.510 where: short stacking energy: -89.116 Base-Backbone interact. energy: -0.008 local terms energy: -96.703765 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -24.072 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: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -282.632495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.632495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.632495 (E_RNA) where: Base-Base interactions energy: -191.549 where: short stacking energy: -87.586 Base-Backbone interact. energy: 0.127 local terms energy: -91.210401 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -287.736456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.736456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.736456 (E_RNA) where: Base-Base interactions energy: -196.069 where: short stacking energy: -80.933 Base-Backbone interact. energy: -0.641 local terms energy: -91.026570 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -20.678 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: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -238.701038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.701038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.701038 (E_RNA) where: Base-Base interactions energy: -169.965 where: short stacking energy: -71.917 Base-Backbone interact. energy: -0.123 local terms energy: -68.613317 where: bonds (distance) C4'-P energy: -10.076 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -204.951604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.951604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.951604 (E_RNA) where: Base-Base interactions energy: -134.817 where: short stacking energy: -58.866 Base-Backbone interact. energy: -0.235 local terms energy: -69.900033 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -9.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -153.577315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.577315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.577315 (E_RNA) where: Base-Base interactions energy: -96.921 where: short stacking energy: -36.828 Base-Backbone interact. energy: 0.122 local terms energy: -56.778708 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -3.914 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: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -105.329106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.329106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.329106 (E_RNA) where: Base-Base interactions energy: -47.421 where: short stacking energy: -30.642 Base-Backbone interact. energy: -0.113 local terms energy: -57.795788 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: 4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -118.797124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.797124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.797124 (E_RNA) where: Base-Base interactions energy: -62.959 where: short stacking energy: -29.427 Base-Backbone interact. energy: -0.260 local terms energy: -55.578853 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: 2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -86.437765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.437765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.437765 (E_RNA) where: Base-Base interactions energy: -37.345 where: short stacking energy: -27.812 Base-Backbone interact. energy: -0.288 local terms energy: -48.805353 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: 0.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -299.419954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.419954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.419954 (E_RNA) where: Base-Base interactions energy: -198.253 where: short stacking energy: -91.077 Base-Backbone interact. energy: -0.003 local terms energy: -101.163336 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -26.349 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: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -288.152993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.152993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.152993 (E_RNA) where: Base-Base interactions energy: -192.863 where: short stacking energy: -86.688 Base-Backbone interact. energy: -0.001 local terms energy: -95.289165 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -292.768553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.768553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.768553 (E_RNA) where: Base-Base interactions energy: -201.973 where: short stacking energy: -86.158 Base-Backbone interact. energy: 0.552 local terms energy: -91.347659 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -280.595235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.595235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.595235 (E_RNA) where: Base-Base interactions energy: -185.352 where: short stacking energy: -87.829 Base-Backbone interact. energy: -0.063 local terms energy: -95.179936 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -214.221957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.221957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.221957 (E_RNA) where: Base-Base interactions energy: -132.257 where: short stacking energy: -54.303 Base-Backbone interact. energy: -0.051 local terms energy: -81.914093 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -17.566 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: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -218.814314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.814314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.814314 (E_RNA) where: Base-Base interactions energy: -151.460 where: short stacking energy: -51.880 Base-Backbone interact. energy: 0.575 local terms energy: -67.929671 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -9.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -106.969343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.969343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.969343 (E_RNA) where: Base-Base interactions energy: -50.928 where: short stacking energy: -45.966 Base-Backbone interact. energy: -0.193 local terms energy: -55.848234 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -3.643 tors. eta vs tors. theta energy: -1.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -192.069413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.069413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.069413 (E_RNA) where: Base-Base interactions energy: -127.105 where: short stacking energy: -54.122 Base-Backbone interact. energy: -0.117 local terms energy: -64.847592 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -13.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -87.765786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.765786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.765786 (E_RNA) where: Base-Base interactions energy: -33.989 where: short stacking energy: -25.178 Base-Backbone interact. energy: -0.292 local terms energy: -53.484245 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -95.471238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.471238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.471238 (E_RNA) where: Base-Base interactions energy: -41.361 where: short stacking energy: -34.238 Base-Backbone interact. energy: -0.170 local terms energy: -53.940069 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: 0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -292.987653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.987653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.987653 (E_RNA) where: Base-Base interactions energy: -195.829 where: short stacking energy: -87.511 Base-Backbone interact. energy: -0.058 local terms energy: -97.100408 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -288.353597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.353597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.353597 (E_RNA) where: Base-Base interactions energy: -197.976 where: short stacking energy: -89.335 Base-Backbone interact. energy: -1.021 local terms energy: -89.356343 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -286.287826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.287826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.287826 (E_RNA) where: Base-Base interactions energy: -201.319 where: short stacking energy: -84.858 Base-Backbone interact. energy: -0.124 local terms energy: -84.844757 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -284.510823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.510823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.510823 (E_RNA) where: Base-Base interactions energy: -191.090 where: short stacking energy: -80.620 Base-Backbone interact. energy: -0.099 local terms energy: -93.320918 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -23.159 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: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -225.984296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.984296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.984296 (E_RNA) where: Base-Base interactions energy: -150.855 where: short stacking energy: -69.470 Base-Backbone interact. energy: -0.130 local terms energy: -74.999623 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -225.558273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.558273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.558273 (E_RNA) where: Base-Base interactions energy: -145.103 where: short stacking energy: -65.147 Base-Backbone interact. energy: -0.697 local terms energy: -79.757670 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -110.802753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.802753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.802753 (E_RNA) where: Base-Base interactions energy: -43.361 where: short stacking energy: -38.777 Base-Backbone interact. energy: -0.019 local terms energy: -67.422957 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -200.870412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.870412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.870412 (E_RNA) where: Base-Base interactions energy: -137.514 where: short stacking energy: -54.983 Base-Backbone interact. energy: -0.775 local terms energy: -62.581774 where: bonds (distance) C4'-P energy: -10.288 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -9.216 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -11.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -89.308864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.308864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.308864 (E_RNA) where: Base-Base interactions energy: -38.680 where: short stacking energy: -31.745 Base-Backbone interact. energy: 0.414 local terms energy: -51.043235 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -7.437 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -2.472 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: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -90.830510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.830510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.830510 (E_RNA) where: Base-Base interactions energy: -27.531 where: short stacking energy: -25.927 Base-Backbone interact. energy: -0.063 local terms energy: -63.235996 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -296.682198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.682198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.682198 (E_RNA) where: Base-Base interactions energy: -204.867 where: short stacking energy: -92.011 Base-Backbone interact. energy: -0.001 local terms energy: -91.814217 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -294.511780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.511780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.511780 (E_RNA) where: Base-Base interactions energy: -197.813 where: short stacking energy: -88.464 Base-Backbone interact. energy: -0.772 local terms energy: -95.926909 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -292.682452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.682452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.682452 (E_RNA) where: Base-Base interactions energy: -210.081 where: short stacking energy: -86.250 Base-Backbone interact. energy: 0.046 local terms energy: -82.647308 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -23.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -281.008540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.008540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.008540 (E_RNA) where: Base-Base interactions energy: -193.503 where: short stacking energy: -84.870 Base-Backbone interact. energy: -0.013 local terms energy: -87.492546 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -22.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -213.485441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.485441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.485441 (E_RNA) where: Base-Base interactions energy: -142.922 where: short stacking energy: -60.344 Base-Backbone interact. energy: -0.330 local terms energy: -70.234069 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -14.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -216.423076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.423076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.423076 (E_RNA) where: Base-Base interactions energy: -142.462 where: short stacking energy: -55.711 Base-Backbone interact. energy: -0.771 local terms energy: -73.189850 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -8.381 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: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -194.793742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.793742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.793742 (E_RNA) where: Base-Base interactions energy: -119.139 where: short stacking energy: -66.342 Base-Backbone interact. energy: -0.222 local terms energy: -75.432769 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -124.707246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.707246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.707246 (E_RNA) where: Base-Base interactions energy: -68.627 where: short stacking energy: -42.849 Base-Backbone interact. energy: 0.103 local terms energy: -56.183223 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -8.934 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -103.294856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.294856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.294856 (E_RNA) where: Base-Base interactions energy: -45.611 where: short stacking energy: -46.298 Base-Backbone interact. energy: -0.142 local terms energy: -57.541686 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -4.149 tors. eta vs tors. theta energy: -4.067 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: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -95.309323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.309323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.309323 (E_RNA) where: Base-Base interactions energy: -44.137 where: short stacking energy: -32.137 Base-Backbone interact. energy: -0.329 local terms energy: -50.842573 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: 0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -295.125735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.125735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.125735 (E_RNA) where: Base-Base interactions energy: -196.222 where: short stacking energy: -90.903 Base-Backbone interact. energy: -0.000 local terms energy: -98.904125 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -293.734119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.734119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.734119 (E_RNA) where: Base-Base interactions energy: -205.372 where: short stacking energy: -91.230 Base-Backbone interact. energy: -0.588 local terms energy: -87.773676 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -25.047 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: 331 Temperature: 1.000000 Total energy: -286.718122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.718122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.718122 (E_RNA) where: Base-Base interactions energy: -192.870 where: short stacking energy: -85.066 Base-Backbone interact. energy: -0.009 local terms energy: -93.839601 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -287.654910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.654910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.654910 (E_RNA) where: Base-Base interactions energy: -202.998 where: short stacking energy: -83.446 Base-Backbone interact. energy: -1.229 local terms energy: -83.428100 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -24.509 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: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -210.974859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.974859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.974859 (E_RNA) where: Base-Base interactions energy: -151.530 where: short stacking energy: -61.873 Base-Backbone interact. energy: -0.758 local terms energy: -58.686797 where: bonds (distance) C4'-P energy: -11.136 bonds (distance) P-C4' energy: -8.603 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -13.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -189.262914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.262914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.262914 (E_RNA) where: Base-Base interactions energy: -120.429 where: short stacking energy: -60.547 Base-Backbone interact. energy: -0.273 local terms energy: -68.560376 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -13.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -208.804617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.804617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.804617 (E_RNA) where: Base-Base interactions energy: -146.119 where: short stacking energy: -70.575 Base-Backbone interact. energy: -0.677 local terms energy: -62.008810 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -10.503 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: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -105.594071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.594071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.594071 (E_RNA) where: Base-Base interactions energy: -41.314 where: short stacking energy: -40.869 Base-Backbone interact. energy: 0.186 local terms energy: -64.465948 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -8.269 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: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -101.284812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.284812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.284812 (E_RNA) where: Base-Base interactions energy: -42.894 where: short stacking energy: -32.236 Base-Backbone interact. energy: -0.099 local terms energy: -58.291512 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -5.588 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: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -85.514594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.514594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.514594 (E_RNA) where: Base-Base interactions energy: -31.232 where: short stacking energy: -28.261 Base-Backbone interact. energy: -0.108 local terms energy: -54.174916 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: 0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -297.621988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.621988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.621988 (E_RNA) where: Base-Base interactions energy: -201.823 where: short stacking energy: -95.652 Base-Backbone interact. energy: -0.023 local terms energy: -95.775397 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -287.666783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.666783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.666783 (E_RNA) where: Base-Base interactions energy: -193.733 where: short stacking energy: -87.430 Base-Backbone interact. energy: -0.005 local terms energy: -93.928567 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -27.094 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: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -291.570951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.570951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.570951 (E_RNA) where: Base-Base interactions energy: -206.020 where: short stacking energy: -88.104 Base-Backbone interact. energy: -0.184 local terms energy: -85.367660 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -285.759443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.759443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.759443 (E_RNA) where: Base-Base interactions energy: -197.522 where: short stacking energy: -84.511 Base-Backbone interact. energy: -0.167 local terms energy: -88.070504 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -194.864807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.864807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.864807 (E_RNA) where: Base-Base interactions energy: -127.890 where: short stacking energy: -57.466 Base-Backbone interact. energy: 1.071 local terms energy: -68.046055 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -12.997 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: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -204.537087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.537087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.537087 (E_RNA) where: Base-Base interactions energy: -139.683 where: short stacking energy: -55.967 Base-Backbone interact. energy: -0.420 local terms energy: -64.433530 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -12.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -186.984376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.984376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.984376 (E_RNA) where: Base-Base interactions energy: -119.708 where: short stacking energy: -56.046 Base-Backbone interact. energy: 0.153 local terms energy: -67.429319 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -8.716 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: 332 Temperature: 1.250000 Total energy: -106.552717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.552717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.552717 (E_RNA) where: Base-Base interactions energy: -49.767 where: short stacking energy: -45.665 Base-Backbone interact. energy: -0.937 local terms energy: -55.848556 where: bonds (distance) C4'-P energy: -7.913 bonds (distance) P-C4' energy: -11.754 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -6.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -96.303361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.303361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.303361 (E_RNA) where: Base-Base interactions energy: -41.665 where: short stacking energy: -35.339 Base-Backbone interact. energy: -0.124 local terms energy: -54.514762 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -3.321 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: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -91.182386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.182386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.182386 (E_RNA) where: Base-Base interactions energy: -31.621 where: short stacking energy: -28.555 Base-Backbone interact. energy: -0.179 local terms energy: -59.382518 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -301.161165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.161165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.161165 (E_RNA) where: Base-Base interactions energy: -206.849 where: short stacking energy: -93.273 Base-Backbone interact. energy: -0.044 local terms energy: -94.268055 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -293.097975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.097975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.097975 (E_RNA) where: Base-Base interactions energy: -196.988 where: short stacking energy: -88.774 Base-Backbone interact. energy: -0.053 local terms energy: -96.057319 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -292.840261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.840261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.840261 (E_RNA) where: Base-Base interactions energy: -204.597 where: short stacking energy: -93.189 Base-Backbone interact. energy: -0.001 local terms energy: -88.242875 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -286.793396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.793396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.793396 (E_RNA) where: Base-Base interactions energy: -188.829 where: short stacking energy: -86.235 Base-Backbone interact. energy: -0.008 local terms energy: -97.956589 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -23.989 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: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -191.092771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.092771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.092771 (E_RNA) where: Base-Base interactions energy: -117.747 where: short stacking energy: -54.442 Base-Backbone interact. energy: -0.051 local terms energy: -73.295042 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -191.800662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.800662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.800662 (E_RNA) where: Base-Base interactions energy: -119.710 where: short stacking energy: -67.690 Base-Backbone interact. energy: -0.169 local terms energy: -71.922529 where: bonds (distance) C4'-P energy: -9.178 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -14.659 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: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -204.368868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.368868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.368868 (E_RNA) where: Base-Base interactions energy: -138.903 where: short stacking energy: -65.278 Base-Backbone interact. energy: -0.494 local terms energy: -64.971298 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -12.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -96.830924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.830924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.830924 (E_RNA) where: Base-Base interactions energy: -43.197 where: short stacking energy: -37.130 Base-Backbone interact. energy: 0.472 local terms energy: -54.105880 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -8.024 flat angles P-C4'-P energy: -10.070 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: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -92.943890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.943890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.943890 (E_RNA) where: Base-Base interactions energy: -41.060 where: short stacking energy: -36.822 Base-Backbone interact. energy: -1.105 local terms energy: -50.778617 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -11.823 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -86.731600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.731600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.731600 (E_RNA) where: Base-Base interactions energy: -28.106 where: short stacking energy: -28.106 Base-Backbone interact. energy: -0.299 local terms energy: -58.326606 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: 0.307 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: 334 Temperature: 0.900000 Total energy: -299.478339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.478339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.478339 (E_RNA) where: Base-Base interactions energy: -202.156 where: short stacking energy: -86.928 Base-Backbone interact. energy: -0.100 local terms energy: -97.222144 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -286.173657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.173657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.173657 (E_RNA) where: Base-Base interactions energy: -192.618 where: short stacking energy: -92.392 Base-Backbone interact. energy: -0.014 local terms energy: -93.541566 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -290.236392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.236392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.236392 (E_RNA) where: Base-Base interactions energy: -197.149 where: short stacking energy: -91.898 Base-Backbone interact. energy: 0.899 local terms energy: -93.986265 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -26.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -271.429198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.429198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.429198 (E_RNA) where: Base-Base interactions energy: -183.184 where: short stacking energy: -83.803 Base-Backbone interact. energy: -0.016 local terms energy: -88.229798 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -210.100479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.100479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.100479 (E_RNA) where: Base-Base interactions energy: -137.961 where: short stacking energy: -67.971 Base-Backbone interact. energy: -0.008 local terms energy: -72.131124 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -16.003 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: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -192.524860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.524860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.524860 (E_RNA) where: Base-Base interactions energy: -119.417 where: short stacking energy: -60.273 Base-Backbone interact. energy: 0.985 local terms energy: -74.092953 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -11.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -192.012029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.012029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.012029 (E_RNA) where: Base-Base interactions energy: -126.304 where: short stacking energy: -51.223 Base-Backbone interact. energy: -1.033 local terms energy: -64.674886 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -4.806 tors. eta vs tors. theta energy: -10.603 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: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -108.153813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.153813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.153813 (E_RNA) where: Base-Base interactions energy: -43.553 where: short stacking energy: -35.433 Base-Backbone interact. energy: -0.258 local terms energy: -64.343096 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -6.611 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -93.192678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.192678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.192678 (E_RNA) where: Base-Base interactions energy: -43.615 where: short stacking energy: -29.198 Base-Backbone interact. energy: -1.288 local terms energy: -48.289422 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -9.366 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: 3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -84.062712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.062712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.062712 (E_RNA) where: Base-Base interactions energy: -26.394 where: short stacking energy: -26.394 Base-Backbone interact. energy: -1.339 local terms energy: -56.329144 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -292.198266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.198266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.198266 (E_RNA) where: Base-Base interactions energy: -204.849 where: short stacking energy: -92.453 Base-Backbone interact. energy: -0.427 local terms energy: -86.922249 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -297.562461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.562461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.562461 (E_RNA) where: Base-Base interactions energy: -195.244 where: short stacking energy: -93.936 Base-Backbone interact. energy: -0.000 local terms energy: -102.318471 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -27.332 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: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -289.486943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.486943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.486943 (E_RNA) where: Base-Base interactions energy: -196.968 where: short stacking energy: -87.214 Base-Backbone interact. energy: -0.036 local terms energy: -92.482223 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -254.073294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.073294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.073294 (E_RNA) where: Base-Base interactions energy: -163.348 where: short stacking energy: -81.831 Base-Backbone interact. energy: -0.087 local terms energy: -90.638214 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -216.986493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.986493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.986493 (E_RNA) where: Base-Base interactions energy: -142.825 where: short stacking energy: -65.256 Base-Backbone interact. energy: -0.218 local terms energy: -73.943054 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -16.719 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: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -198.160077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.160077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.160077 (E_RNA) where: Base-Base interactions energy: -132.746 where: short stacking energy: -66.027 Base-Backbone interact. energy: 0.227 local terms energy: -65.641060 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -173.471125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.471125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.471125 (E_RNA) where: Base-Base interactions energy: -122.505 where: short stacking energy: -40.743 Base-Backbone interact. energy: -0.160 local terms energy: -50.806365 where: bonds (distance) C4'-P energy: -7.030 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -94.999588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.999588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.999588 (E_RNA) where: Base-Base interactions energy: -37.327 where: short stacking energy: -27.614 Base-Backbone interact. energy: 0.285 local terms energy: -57.957565 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -3.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -88.987475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.987475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.987475 (E_RNA) where: Base-Base interactions energy: -33.423 where: short stacking energy: -31.408 Base-Backbone interact. energy: 0.463 local terms energy: -56.027466 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -10.138 flat angles P-C4'-P energy: -4.407 tors. eta vs tors. theta energy: -9.420 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: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -91.363194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.363194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.363194 (E_RNA) where: Base-Base interactions energy: -38.356 where: short stacking energy: -35.341 Base-Backbone interact. energy: -0.182 local terms energy: -52.824736 where: bonds (distance) C4'-P energy: -10.484 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -298.791468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.791468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.791468 (E_RNA) where: Base-Base interactions energy: -200.779 where: short stacking energy: -91.312 Base-Backbone interact. energy: -0.005 local terms energy: -98.007479 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -27.018 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: 336 Temperature: 0.950000 Total energy: -295.756658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.756658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.756658 (E_RNA) where: Base-Base interactions energy: -200.837 where: short stacking energy: -90.922 Base-Backbone interact. energy: -0.232 local terms energy: -94.688106 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -275.371295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.371295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.371295 (E_RNA) where: Base-Base interactions energy: -182.634 where: short stacking energy: -78.060 Base-Backbone interact. energy: 0.452 local terms energy: -93.189748 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -242.824540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.824540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.824540 (E_RNA) where: Base-Base interactions energy: -163.291 where: short stacking energy: -73.285 Base-Backbone interact. energy: 0.753 local terms energy: -80.286842 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -18.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -218.510946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.510946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.510946 (E_RNA) where: Base-Base interactions energy: -149.558 where: short stacking energy: -70.668 Base-Backbone interact. energy: -0.076 local terms energy: -68.877685 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -190.429235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.429235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.429235 (E_RNA) where: Base-Base interactions energy: -121.777 where: short stacking energy: -62.881 Base-Backbone interact. energy: -0.026 local terms energy: -68.626820 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -12.340 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -217.926964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.926964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.926964 (E_RNA) where: Base-Base interactions energy: -147.593 where: short stacking energy: -62.810 Base-Backbone interact. energy: -0.119 local terms energy: -70.215150 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -13.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -96.674186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.674186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.674186 (E_RNA) where: Base-Base interactions energy: -33.127 where: short stacking energy: -28.440 Base-Backbone interact. energy: -0.525 local terms energy: -63.021579 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -11.477 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -91.772862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.772862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.772862 (E_RNA) where: Base-Base interactions energy: -45.028 where: short stacking energy: -33.503 Base-Backbone interact. energy: -1.515 local terms energy: -45.229893 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -7.477 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -0.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -85.552178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.552178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.552178 (E_RNA) where: Base-Base interactions energy: -36.913 where: short stacking energy: -27.457 Base-Backbone interact. energy: -0.172 local terms energy: -48.467480 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -0.678 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: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -300.362963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.362963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.362963 (E_RNA) where: Base-Base interactions energy: -203.939 where: short stacking energy: -93.418 Base-Backbone interact. energy: -0.186 local terms energy: -96.237825 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -300.528355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.528355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.528355 (E_RNA) where: Base-Base interactions energy: -206.758 where: short stacking energy: -82.694 Base-Backbone interact. energy: -0.052 local terms energy: -93.717856 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -290.523420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.523420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.523420 (E_RNA) where: Base-Base interactions energy: -201.576 where: short stacking energy: -91.671 Base-Backbone interact. energy: 0.501 local terms energy: -89.448502 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -227.078931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.078931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.078931 (E_RNA) where: Base-Base interactions energy: -150.096 where: short stacking energy: -68.333 Base-Backbone interact. energy: 0.937 local terms energy: -77.920545 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -17.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -271.030048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.030048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.030048 (E_RNA) where: Base-Base interactions energy: -177.302 where: short stacking energy: -82.011 Base-Backbone interact. energy: -0.037 local terms energy: -93.691166 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -223.507524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.507524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.507524 (E_RNA) where: Base-Base interactions energy: -144.167 where: short stacking energy: -65.369 Base-Backbone interact. energy: -0.040 local terms energy: -79.300815 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -206.091025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.091025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.091025 (E_RNA) where: Base-Base interactions energy: -134.797 where: short stacking energy: -54.364 Base-Backbone interact. energy: -0.243 local terms energy: -71.051889 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -13.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -94.416677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.416677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.416677 (E_RNA) where: Base-Base interactions energy: -35.608 where: short stacking energy: -24.527 Base-Backbone interact. energy: -0.334 local terms energy: -58.474881 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: 0.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -82.493222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.493222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.493222 (E_RNA) where: Base-Base interactions energy: -37.816 where: short stacking energy: -22.794 Base-Backbone interact. energy: -0.367 local terms energy: -44.310369 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -6.060 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: 1.910 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: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -89.393572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.393572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.393572 (E_RNA) where: Base-Base interactions energy: -27.247 where: short stacking energy: -27.247 Base-Backbone interact. energy: 0.113 local terms energy: -62.260008 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -4.964 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: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -298.646166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.646166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.646166 (E_RNA) where: Base-Base interactions energy: -205.112 where: short stacking energy: -84.371 Base-Backbone interact. energy: -0.001 local terms energy: -93.533609 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -293.666690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.666690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.666690 (E_RNA) where: Base-Base interactions energy: -199.845 where: short stacking energy: -90.893 Base-Backbone interact. energy: -0.002 local terms energy: -93.819297 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -293.067267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.067267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.067267 (E_RNA) where: Base-Base interactions energy: -199.956 where: short stacking energy: -89.248 Base-Backbone interact. energy: 0.778 local terms energy: -93.889157 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -228.219205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.219205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.219205 (E_RNA) where: Base-Base interactions energy: -142.810 where: short stacking energy: -69.748 Base-Backbone interact. energy: 0.032 local terms energy: -85.441429 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -22.149 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: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -245.476494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.476494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.476494 (E_RNA) where: Base-Base interactions energy: -162.441 where: short stacking energy: -75.498 Base-Backbone interact. energy: -0.061 local terms energy: -82.974420 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -218.124540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.124540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.124540 (E_RNA) where: Base-Base interactions energy: -153.897 where: short stacking energy: -62.582 Base-Backbone interact. energy: -0.373 local terms energy: -63.855039 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -10.643 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -11.325 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: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -215.810061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.810061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.810061 (E_RNA) where: Base-Base interactions energy: -145.754 where: short stacking energy: -65.951 Base-Backbone interact. energy: -0.094 local terms energy: -69.961984 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -9.616 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -16.986 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: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -98.996466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.996466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.996466 (E_RNA) where: Base-Base interactions energy: -38.265 where: short stacking energy: -36.705 Base-Backbone interact. energy: -1.096 local terms energy: -59.635015 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -10.770 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -85.077306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.077306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.077306 (E_RNA) where: Base-Base interactions energy: -31.785 where: short stacking energy: -31.785 Base-Backbone interact. energy: -0.247 local terms energy: -53.046108 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: 1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -89.535862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.535862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.535862 (E_RNA) where: Base-Base interactions energy: -42.705 where: short stacking energy: -25.586 Base-Backbone interact. energy: -1.494 local terms energy: -45.336376 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -2.331 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: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -292.299365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.299365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.299365 (E_RNA) where: Base-Base interactions energy: -202.323 where: short stacking energy: -84.869 Base-Backbone interact. energy: -0.001 local terms energy: -89.974800 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -23.114 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: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -292.377189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.377189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.377189 (E_RNA) where: Base-Base interactions energy: -201.117 where: short stacking energy: -95.497 Base-Backbone interact. energy: -0.000 local terms energy: -91.259692 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -289.689689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.689689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.689689 (E_RNA) where: Base-Base interactions energy: -192.435 where: short stacking energy: -83.389 Base-Backbone interact. energy: -0.001 local terms energy: -97.254065 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -250.800244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.800244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.800244 (E_RNA) where: Base-Base interactions energy: -167.907 where: short stacking energy: -70.020 Base-Backbone interact. energy: -0.049 local terms energy: -82.843855 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -218.148904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.148904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.148904 (E_RNA) where: Base-Base interactions energy: -142.487 where: short stacking energy: -58.680 Base-Backbone interact. energy: -0.163 local terms energy: -75.498407 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -14.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -218.493086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.493086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.493086 (E_RNA) where: Base-Base interactions energy: -139.207 where: short stacking energy: -58.469 Base-Backbone interact. energy: -2.559 local terms energy: -76.727838 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -15.033 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: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -194.500527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.500527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.500527 (E_RNA) where: Base-Base interactions energy: -130.528 where: short stacking energy: -51.158 Base-Backbone interact. energy: -0.116 local terms energy: -63.856820 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -95.818678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.818678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.818678 (E_RNA) where: Base-Base interactions energy: -31.186 where: short stacking energy: -28.764 Base-Backbone interact. energy: -0.395 local terms energy: -64.238027 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -115.612018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.612018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.612018 (E_RNA) where: Base-Base interactions energy: -52.954 where: short stacking energy: -39.789 Base-Backbone interact. energy: 0.001 local terms energy: -62.659147 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -91.433627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.433627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.433627 (E_RNA) where: Base-Base interactions energy: -39.344 where: short stacking energy: -39.344 Base-Backbone interact. energy: -0.024 local terms energy: -52.065449 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -2.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -301.262108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.262108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.262108 (E_RNA) where: Base-Base interactions energy: -202.504 where: short stacking energy: -91.633 Base-Backbone interact. energy: -0.152 local terms energy: -98.605398 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -25.639 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: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -289.488776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.488776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.488776 (E_RNA) where: Base-Base interactions energy: -202.788 where: short stacking energy: -89.414 Base-Backbone interact. energy: -0.238 local terms energy: -86.461870 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -7.728 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: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -284.716634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.716634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.716634 (E_RNA) where: Base-Base interactions energy: -194.719 where: short stacking energy: -84.301 Base-Backbone interact. energy: -0.002 local terms energy: -89.995567 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -24.525 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: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -286.615567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.615567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.615567 (E_RNA) where: Base-Base interactions energy: -197.265 where: short stacking energy: -95.462 Base-Backbone interact. energy: -0.001 local terms energy: -89.349752 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -217.260704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.260704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.260704 (E_RNA) where: Base-Base interactions energy: -146.435 where: short stacking energy: -62.472 Base-Backbone interact. energy: -0.406 local terms energy: -70.419572 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -273.739756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.739756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.739756 (E_RNA) where: Base-Base interactions energy: -186.170 where: short stacking energy: -77.759 Base-Backbone interact. energy: -0.002 local terms energy: -87.567691 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -214.372217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.372217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.372217 (E_RNA) where: Base-Base interactions energy: -144.715 where: short stacking energy: -61.095 Base-Backbone interact. energy: -0.377 local terms energy: -69.279934 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -92.880878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.880878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.880878 (E_RNA) where: Base-Base interactions energy: -37.528 where: short stacking energy: -32.969 Base-Backbone interact. energy: -0.038 local terms energy: -55.314915 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -4.886 tors. eta vs tors. theta energy: 0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -100.470863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.470863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.470863 (E_RNA) where: Base-Base interactions energy: -42.770 where: short stacking energy: -38.279 Base-Backbone interact. energy: 1.932 local terms energy: -59.632314 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -5.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -87.605794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.605794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.605794 (E_RNA) where: Base-Base interactions energy: -28.159 where: short stacking energy: -28.159 Base-Backbone interact. energy: -0.085 local terms energy: -59.361379 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -9.944 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -6.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -303.391117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.391117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.391117 (E_RNA) where: Base-Base interactions energy: -208.968 where: short stacking energy: -93.551 Base-Backbone interact. energy: -0.422 local terms energy: -94.001355 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -25.906 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: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -284.929191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.929191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.929191 (E_RNA) where: Base-Base interactions energy: -198.130 where: short stacking energy: -90.759 Base-Backbone interact. energy: -0.001 local terms energy: -86.798485 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -25.934 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -293.185573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.185573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.185573 (E_RNA) where: Base-Base interactions energy: -203.388 where: short stacking energy: -87.615 Base-Backbone interact. energy: -0.009 local terms energy: -89.788059 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -285.951988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.951988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.951988 (E_RNA) where: Base-Base interactions energy: -192.189 where: short stacking energy: -94.132 Base-Backbone interact. energy: -0.002 local terms energy: -93.761059 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -27.139 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: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -218.370366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.370366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.370366 (E_RNA) where: Base-Base interactions energy: -137.222 where: short stacking energy: -63.445 Base-Backbone interact. energy: -0.652 local terms energy: -80.496588 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -19.050 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: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -261.407344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.407344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.407344 (E_RNA) where: Base-Base interactions energy: -182.238 where: short stacking energy: -75.969 Base-Backbone interact. energy: -0.303 local terms energy: -78.866367 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -211.075512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.075512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.075512 (E_RNA) where: Base-Base interactions energy: -137.810 where: short stacking energy: -57.404 Base-Backbone interact. energy: -0.160 local terms energy: -73.105832 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -16.290 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: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -89.950497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.950497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.950497 (E_RNA) where: Base-Base interactions energy: -30.166 where: short stacking energy: -26.375 Base-Backbone interact. energy: -0.106 local terms energy: -59.679082 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -7.418 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: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -98.556499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.556499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.556499 (E_RNA) where: Base-Base interactions energy: -37.714 where: short stacking energy: -37.714 Base-Backbone interact. energy: -0.201 local terms energy: -60.641712 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -80.977607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.977607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.977607 (E_RNA) where: Base-Base interactions energy: -24.391 where: short stacking energy: -24.391 Base-Backbone interact. energy: -0.119 local terms energy: -56.467478 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -9.080 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -294.973728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.973728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.973728 (E_RNA) where: Base-Base interactions energy: -201.076 where: short stacking energy: -94.169 Base-Backbone interact. energy: -0.002 local terms energy: -93.895068 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -292.301810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.301810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.301810 (E_RNA) where: Base-Base interactions energy: -203.757 where: short stacking energy: -95.978 Base-Backbone interact. energy: 0.512 local terms energy: -89.056454 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -25.268 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: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -282.816887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.816887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.816887 (E_RNA) where: Base-Base interactions energy: -191.959 where: short stacking energy: -84.624 Base-Backbone interact. energy: 0.537 local terms energy: -91.394496 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -294.879390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.879390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.879390 (E_RNA) where: Base-Base interactions energy: -207.555 where: short stacking energy: -86.212 Base-Backbone interact. energy: -0.194 local terms energy: -87.130996 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -21.157 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: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -281.387777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.387777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.387777 (E_RNA) where: Base-Base interactions energy: -189.568 where: short stacking energy: -87.436 Base-Backbone interact. energy: -0.001 local terms energy: -91.818914 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -26.806 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: 342 Temperature: 1.150000 Total energy: -215.899673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.899673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.899673 (E_RNA) where: Base-Base interactions energy: -138.441 where: short stacking energy: -69.713 Base-Backbone interact. energy: -0.394 local terms energy: -77.063898 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -203.457827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.457827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.457827 (E_RNA) where: Base-Base interactions energy: -133.309 where: short stacking energy: -49.818 Base-Backbone interact. energy: -0.172 local terms energy: -69.977260 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -12.434 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: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -92.948351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.948351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.948351 (E_RNA) where: Base-Base interactions energy: -37.563 where: short stacking energy: -37.563 Base-Backbone interact. energy: -0.875 local terms energy: -54.509672 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -4.153 tors. eta vs tors. theta energy: -5.570 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: 342 Temperature: 1.300000 Total energy: -93.958305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.958305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.958305 (E_RNA) where: Base-Base interactions energy: -39.904 where: short stacking energy: -24.189 Base-Backbone interact. energy: -1.339 local terms energy: -52.715600 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: 3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -92.132413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.132413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.132413 (E_RNA) where: Base-Base interactions energy: -31.055 where: short stacking energy: -30.650 Base-Backbone interact. energy: -0.253 local terms energy: -60.824880 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -11.240 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -6.379 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: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -295.215261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.215261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.215261 (E_RNA) where: Base-Base interactions energy: -197.622 where: short stacking energy: -89.803 Base-Backbone interact. energy: -0.045 local terms energy: -97.547748 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -294.154159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.154159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.154159 (E_RNA) where: Base-Base interactions energy: -196.581 where: short stacking energy: -82.303 Base-Backbone interact. energy: -0.690 local terms energy: -96.884003 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -282.172641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.172641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.172641 (E_RNA) where: Base-Base interactions energy: -191.691 where: short stacking energy: -80.077 Base-Backbone interact. energy: -0.006 local terms energy: -90.475602 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -286.215106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.215106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.215106 (E_RNA) where: Base-Base interactions energy: -202.805 where: short stacking energy: -82.687 Base-Backbone interact. energy: -0.156 local terms energy: -83.253396 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -24.879 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: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -255.476771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.476771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.476771 (E_RNA) where: Base-Base interactions energy: -172.918 where: short stacking energy: -77.521 Base-Backbone interact. energy: -0.088 local terms energy: -82.471630 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -205.816194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.816194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.816194 (E_RNA) where: Base-Base interactions energy: -136.747 where: short stacking energy: -66.616 Base-Backbone interact. energy: -0.191 local terms energy: -68.877948 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -12.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -238.831235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.831235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.831235 (E_RNA) where: Base-Base interactions energy: -165.593 where: short stacking energy: -68.553 Base-Backbone interact. energy: -0.493 local terms energy: -72.744822 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -96.776159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.776159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.776159 (E_RNA) where: Base-Base interactions energy: -36.641 where: short stacking energy: -32.389 Base-Backbone interact. energy: -2.597 local terms energy: -57.537589 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -0.335 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: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -93.127186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.127186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.127186 (E_RNA) where: Base-Base interactions energy: -37.907 where: short stacking energy: -37.907 Base-Backbone interact. energy: -0.118 local terms energy: -55.102275 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -3.802 tors. eta vs tors. theta energy: -3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -92.346882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.346882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.346882 (E_RNA) where: Base-Base interactions energy: -41.844 where: short stacking energy: -21.608 Base-Backbone interact. energy: -0.576 local terms energy: -49.926769 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: 1.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -297.083887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.083887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.083887 (E_RNA) where: Base-Base interactions energy: -209.044 where: short stacking energy: -91.715 Base-Backbone interact. energy: -0.002 local terms energy: -88.037143 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -283.037817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.037817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.037817 (E_RNA) where: Base-Base interactions energy: -186.870 where: short stacking energy: -90.621 Base-Backbone interact. energy: -0.000 local terms energy: -96.167786 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -25.441 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: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -281.598406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.598406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.598406 (E_RNA) where: Base-Base interactions energy: -190.849 where: short stacking energy: -85.367 Base-Backbone interact. energy: -0.041 local terms energy: -90.708204 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -22.708 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: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -288.737587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.737587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.737587 (E_RNA) where: Base-Base interactions energy: -200.099 where: short stacking energy: -83.594 Base-Backbone interact. energy: 0.090 local terms energy: -88.728298 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -235.199936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.199936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.199936 (E_RNA) where: Base-Base interactions energy: -158.180 where: short stacking energy: -70.293 Base-Backbone interact. energy: -0.398 local terms energy: -76.622713 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -217.018828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.018828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.018828 (E_RNA) where: Base-Base interactions energy: -140.818 where: short stacking energy: -63.430 Base-Backbone interact. energy: -0.455 local terms energy: -75.746173 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -13.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -216.663866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.663866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.663866 (E_RNA) where: Base-Base interactions energy: -146.904 where: short stacking energy: -65.122 Base-Backbone interact. energy: -0.890 local terms energy: -68.869368 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -11.091 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -94.873548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.873548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.873548 (E_RNA) where: Base-Base interactions energy: -35.417 where: short stacking energy: -33.031 Base-Backbone interact. energy: -0.174 local terms energy: -59.282629 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -5.355 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: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -128.544693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.544693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.544693 (E_RNA) where: Base-Base interactions energy: -71.162 where: short stacking energy: -42.664 Base-Backbone interact. energy: -0.197 local terms energy: -57.186324 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -1.182 tors. eta vs tors. theta energy: -5.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -92.126894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.126894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.126894 (E_RNA) where: Base-Base interactions energy: -31.562 where: short stacking energy: -28.982 Base-Backbone interact. energy: 0.207 local terms energy: -60.771416 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -10.157 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -299.160618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.160618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.160618 (E_RNA) where: Base-Base interactions energy: -211.999 where: short stacking energy: -85.951 Base-Backbone interact. energy: -0.076 local terms energy: -87.085285 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -288.215784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.215784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.215784 (E_RNA) where: Base-Base interactions energy: -194.301 where: short stacking energy: -86.733 Base-Backbone interact. energy: 0.917 local terms energy: -94.831050 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -14.238 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: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -287.006404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.006404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.006404 (E_RNA) where: Base-Base interactions energy: -185.702 where: short stacking energy: -89.177 Base-Backbone interact. energy: -2.044 local terms energy: -99.260641 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -281.595674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.595674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.595674 (E_RNA) where: Base-Base interactions energy: -192.014 where: short stacking energy: -83.991 Base-Backbone interact. energy: -0.470 local terms energy: -89.112529 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -261.929616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.929616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.929616 (E_RNA) where: Base-Base interactions energy: -180.384 where: short stacking energy: -71.846 Base-Backbone interact. energy: -0.036 local terms energy: -81.509612 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -206.570643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.570643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.570643 (E_RNA) where: Base-Base interactions energy: -138.630 where: short stacking energy: -64.179 Base-Backbone interact. energy: 1.176 local terms energy: -69.116402 where: bonds (distance) C4'-P energy: -10.767 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -14.010 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: 345 Temperature: 1.200000 Total energy: -199.940070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.940070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.940070 (E_RNA) where: Base-Base interactions energy: -130.931 where: short stacking energy: -59.145 Base-Backbone interact. energy: -0.548 local terms energy: -68.460480 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -142.514580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.514580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.514580 (E_RNA) where: Base-Base interactions energy: -76.763 where: short stacking energy: -49.335 Base-Backbone interact. energy: -0.201 local terms energy: -65.550528 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -11.274 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: 345 Temperature: 1.300000 Total energy: -97.656192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.656192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.656192 (E_RNA) where: Base-Base interactions energy: -40.844 where: short stacking energy: -28.415 Base-Backbone interact. energy: -0.175 local terms energy: -56.637652 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: 0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -84.633545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.633545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.633545 (E_RNA) where: Base-Base interactions energy: -26.986 where: short stacking energy: -22.041 Base-Backbone interact. energy: -1.020 local terms energy: -56.627456 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -305.684334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.684334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.684334 (E_RNA) where: Base-Base interactions energy: -211.975 where: short stacking energy: -90.621 Base-Backbone interact. energy: -0.003 local terms energy: -93.706742 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -27.906 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: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -291.855037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.855037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.855037 (E_RNA) where: Base-Base interactions energy: -203.409 where: short stacking energy: -91.232 Base-Backbone interact. energy: -0.001 local terms energy: -88.445234 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -26.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -287.828685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.828685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.828685 (E_RNA) where: Base-Base interactions energy: -198.564 where: short stacking energy: -90.054 Base-Backbone interact. energy: -0.327 local terms energy: -88.937661 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -26.140 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: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -281.534279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.534279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.534279 (E_RNA) where: Base-Base interactions energy: -196.079 where: short stacking energy: -87.572 Base-Backbone interact. energy: -0.740 local terms energy: -84.715316 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -268.129114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.129114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.129114 (E_RNA) where: Base-Base interactions energy: -176.105 where: short stacking energy: -85.137 Base-Backbone interact. energy: -0.316 local terms energy: -91.707361 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -203.200140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.200140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.200140 (E_RNA) where: Base-Base interactions energy: -133.380 where: short stacking energy: -51.142 Base-Backbone interact. energy: -1.932 local terms energy: -67.887922 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -201.422581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.422581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.422581 (E_RNA) where: Base-Base interactions energy: -133.898 where: short stacking energy: -56.060 Base-Backbone interact. energy: -0.087 local terms energy: -67.436884 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -14.197 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: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -130.250548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.250548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.250548 (E_RNA) where: Base-Base interactions energy: -75.571 where: short stacking energy: -32.421 Base-Backbone interact. energy: 1.166 local terms energy: -55.845173 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -3.264 tors. eta vs tors. theta energy: -1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -101.501402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.501402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.501402 (E_RNA) where: Base-Base interactions energy: -45.653 where: short stacking energy: -33.388 Base-Backbone interact. energy: -0.124 local terms energy: -55.724187 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -3.085 tors. eta vs tors. theta energy: -3.212 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: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -87.983911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.983911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.983911 (E_RNA) where: Base-Base interactions energy: -31.278 where: short stacking energy: -31.278 Base-Backbone interact. energy: -0.274 local terms energy: -56.431789 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -10.241 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -5.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -305.556455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.556455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.556455 (E_RNA) where: Base-Base interactions energy: -211.856 where: short stacking energy: -87.015 Base-Backbone interact. energy: -0.163 local terms energy: -93.537627 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -26.871 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: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -296.131770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.131770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.131770 (E_RNA) where: Base-Base interactions energy: -201.906 where: short stacking energy: -90.535 Base-Backbone interact. energy: -0.070 local terms energy: -94.155803 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -291.367727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.367727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.367727 (E_RNA) where: Base-Base interactions energy: -202.176 where: short stacking energy: -90.474 Base-Backbone interact. energy: -0.240 local terms energy: -88.952228 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -282.485251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.485251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.485251 (E_RNA) where: Base-Base interactions energy: -201.578 where: short stacking energy: -76.124 Base-Backbone interact. energy: -0.640 local terms energy: -80.266912 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -17.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -285.816072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.816072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.816072 (E_RNA) where: Base-Base interactions energy: -192.322 where: short stacking energy: -90.566 Base-Backbone interact. energy: -0.221 local terms energy: -93.272633 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -205.838844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.838844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.838844 (E_RNA) where: Base-Base interactions energy: -127.261 where: short stacking energy: -59.497 Base-Backbone interact. energy: 0.826 local terms energy: -79.404362 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -13.852 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: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -208.142941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.142941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.142941 (E_RNA) where: Base-Base interactions energy: -128.781 where: short stacking energy: -54.433 Base-Backbone interact. energy: -0.139 local terms energy: -79.222534 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -141.812190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.812190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.812190 (E_RNA) where: Base-Base interactions energy: -77.068 where: short stacking energy: -41.383 Base-Backbone interact. energy: 0.260 local terms energy: -65.003909 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -7.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -100.033947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.033947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.033947 (E_RNA) where: Base-Base interactions energy: -39.634 where: short stacking energy: -21.467 Base-Backbone interact. energy: -0.053 local terms energy: -60.347863 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: 0.183 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: 347 Temperature: 1.350000 Total energy: -85.285607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.285607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.285607 (E_RNA) where: Base-Base interactions energy: -33.057 where: short stacking energy: -29.383 Base-Backbone interact. energy: -0.187 local terms energy: -52.040884 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -296.711094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.711094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.711094 (E_RNA) where: Base-Base interactions energy: -203.237 where: short stacking energy: -85.660 Base-Backbone interact. energy: 0.421 local terms energy: -93.895292 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -295.230790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.230790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.230790 (E_RNA) where: Base-Base interactions energy: -194.581 where: short stacking energy: -87.766 Base-Backbone interact. energy: -0.004 local terms energy: -100.646001 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -288.945903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.945903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.945903 (E_RNA) where: Base-Base interactions energy: -199.851 where: short stacking energy: -94.100 Base-Backbone interact. energy: -0.016 local terms energy: -89.079094 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -26.601 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: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -285.349204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.349204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.349204 (E_RNA) where: Base-Base interactions energy: -194.048 where: short stacking energy: -92.560 Base-Backbone interact. energy: 2.840 local terms energy: -94.140686 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -284.138766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.138766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.138766 (E_RNA) where: Base-Base interactions energy: -194.958 where: short stacking energy: -88.352 Base-Backbone interact. energy: -0.054 local terms energy: -89.126676 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -210.069189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.069189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.069189 (E_RNA) where: Base-Base interactions energy: -127.303 where: short stacking energy: -57.289 Base-Backbone interact. energy: -0.162 local terms energy: -82.604097 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -16.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -229.589303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.589303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.589303 (E_RNA) where: Base-Base interactions energy: -149.189 where: short stacking energy: -65.135 Base-Backbone interact. energy: -0.146 local terms energy: -80.254596 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -108.104059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.104059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.104059 (E_RNA) where: Base-Base interactions energy: -51.543 where: short stacking energy: -20.794 Base-Backbone interact. energy: -0.047 local terms energy: -56.513312 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: 0.446 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: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -92.794488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.794488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.794488 (E_RNA) where: Base-Base interactions energy: -32.817 where: short stacking energy: -25.762 Base-Backbone interact. energy: -0.084 local terms energy: -59.893779 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -0.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -85.621550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.621550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.621550 (E_RNA) where: Base-Base interactions energy: -33.841 where: short stacking energy: -29.835 Base-Backbone interact. energy: -0.474 local terms energy: -51.306629 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -3.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -302.699126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.699126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.699126 (E_RNA) where: Base-Base interactions energy: -207.969 where: short stacking energy: -85.524 Base-Backbone interact. energy: -0.001 local terms energy: -94.728933 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -302.882022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.882022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.882022 (E_RNA) where: Base-Base interactions energy: -203.649 where: short stacking energy: -92.428 Base-Backbone interact. energy: -0.022 local terms energy: -99.211445 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -284.836614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.836614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.836614 (E_RNA) where: Base-Base interactions energy: -187.899 where: short stacking energy: -84.804 Base-Backbone interact. energy: -0.004 local terms energy: -96.934006 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -275.821272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.821272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.821272 (E_RNA) where: Base-Base interactions energy: -193.273 where: short stacking energy: -85.297 Base-Backbone interact. energy: 0.433 local terms energy: -82.980998 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -21.054 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: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -272.620201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.620201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.620201 (E_RNA) where: Base-Base interactions energy: -190.389 where: short stacking energy: -90.164 Base-Backbone interact. energy: -0.006 local terms energy: -82.225502 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -220.884117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.884117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.884117 (E_RNA) where: Base-Base interactions energy: -144.841 where: short stacking energy: -62.780 Base-Backbone interact. energy: -0.124 local terms energy: -75.919098 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -202.357517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.357517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.357517 (E_RNA) where: Base-Base interactions energy: -134.570 where: short stacking energy: -59.738 Base-Backbone interact. energy: 0.295 local terms energy: -68.081761 where: bonds (distance) C4'-P energy: -9.419 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -14.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -120.078228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.078228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.078228 (E_RNA) where: Base-Base interactions energy: -70.745 where: short stacking energy: -25.196 Base-Backbone interact. energy: -1.286 local terms energy: -48.047366 where: bonds (distance) C4'-P energy: -9.425 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: 1.683 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: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -114.731618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.731618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.731618 (E_RNA) where: Base-Base interactions energy: -48.140 where: short stacking energy: -41.384 Base-Backbone interact. energy: -0.270 local terms energy: -66.321173 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -84.652820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.652820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.652820 (E_RNA) where: Base-Base interactions energy: -29.614 where: short stacking energy: -29.614 Base-Backbone interact. energy: -0.059 local terms energy: -54.979587 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -5.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -298.685754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.685754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.685754 (E_RNA) where: Base-Base interactions energy: -204.912 where: short stacking energy: -84.653 Base-Backbone interact. energy: -0.046 local terms energy: -93.727489 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -23.022 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: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -278.454582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.454582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.454582 (E_RNA) where: Base-Base interactions energy: -185.549 where: short stacking energy: -83.711 Base-Backbone interact. energy: -0.033 local terms energy: -92.872296 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -287.492399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.492399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.492399 (E_RNA) where: Base-Base interactions energy: -196.548 where: short stacking energy: -79.490 Base-Backbone interact. energy: -0.052 local terms energy: -90.892308 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -279.337986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.337986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.337986 (E_RNA) where: Base-Base interactions energy: -187.019 where: short stacking energy: -87.321 Base-Backbone interact. energy: -0.212 local terms energy: -92.106998 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -254.600311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.600311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.600311 (E_RNA) where: Base-Base interactions energy: -175.136 where: short stacking energy: -81.084 Base-Backbone interact. energy: -0.050 local terms energy: -79.414586 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -195.247651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.247651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.247651 (E_RNA) where: Base-Base interactions energy: -131.772 where: short stacking energy: -52.426 Base-Backbone interact. energy: -0.846 local terms energy: -62.630232 where: bonds (distance) C4'-P energy: -4.998 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -11.614 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: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -192.325835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.325835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.325835 (E_RNA) where: Base-Base interactions energy: -129.258 where: short stacking energy: -47.032 Base-Backbone interact. energy: -2.001 local terms energy: -61.066866 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -94.611045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.611045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.611045 (E_RNA) where: Base-Base interactions energy: -36.456 where: short stacking energy: -32.406 Base-Backbone interact. energy: 0.071 local terms energy: -58.225689 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -1.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -94.987018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.987018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.987018 (E_RNA) where: Base-Base interactions energy: -39.297 where: short stacking energy: -38.479 Base-Backbone interact. energy: -0.130 local terms energy: -55.560029 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: 0.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -92.226878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.226878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.226878 (E_RNA) where: Base-Base interactions energy: -39.187 where: short stacking energy: -32.688 Base-Backbone interact. energy: -0.121 local terms energy: -52.919136 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -1.441 tors. eta vs tors. theta energy: -4.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -298.019778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.019778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.019778 (E_RNA) where: Base-Base interactions energy: -208.050 where: short stacking energy: -89.238 Base-Backbone interact. energy: -0.003 local terms energy: -89.966628 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -25.355 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: 351 Temperature: 0.950000 Total energy: -288.584220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.584220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.584220 (E_RNA) where: Base-Base interactions energy: -194.473 where: short stacking energy: -85.297 Base-Backbone interact. energy: -0.000 local terms energy: -94.110990 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -283.824699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.824699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.824699 (E_RNA) where: Base-Base interactions energy: -200.272 where: short stacking energy: -91.028 Base-Backbone interact. energy: -0.875 local terms energy: -82.677193 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -10.926 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -26.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -249.078660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.078660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.078660 (E_RNA) where: Base-Base interactions energy: -163.392 where: short stacking energy: -76.534 Base-Backbone interact. energy: -0.112 local terms energy: -85.575202 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -231.841482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.841482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.841482 (E_RNA) where: Base-Base interactions energy: -155.437 where: short stacking energy: -66.711 Base-Backbone interact. energy: -0.311 local terms energy: -76.092563 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -12.390 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: 351 Temperature: 1.150000 Total energy: -212.132606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.132606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.132606 (E_RNA) where: Base-Base interactions energy: -144.890 where: short stacking energy: -72.906 Base-Backbone interact. energy: -1.564 local terms energy: -65.678835 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -13.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -189.104964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.104964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.104964 (E_RNA) where: Base-Base interactions energy: -122.191 where: short stacking energy: -57.045 Base-Backbone interact. energy: 0.031 local terms energy: -66.945864 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -10.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -118.952724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.952724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.952724 (E_RNA) where: Base-Base interactions energy: -63.380 where: short stacking energy: -50.559 Base-Backbone interact. energy: 5.083 local terms energy: -60.654901 where: bonds (distance) C4'-P energy: -11.099 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -89.732522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.732522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.732522 (E_RNA) where: Base-Base interactions energy: -36.570 where: short stacking energy: -27.479 Base-Backbone interact. energy: -0.272 local terms energy: -52.890577 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -86.558389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.558389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.558389 (E_RNA) where: Base-Base interactions energy: -29.215 where: short stacking energy: -23.195 Base-Backbone interact. energy: -0.091 local terms energy: -57.251780 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: -1.525 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: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -292.695061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.695061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.695061 (E_RNA) where: Base-Base interactions energy: -196.913 where: short stacking energy: -96.077 Base-Backbone interact. energy: -0.044 local terms energy: -95.738290 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -298.683733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.683733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.683733 (E_RNA) where: Base-Base interactions energy: -209.380 where: short stacking energy: -86.094 Base-Backbone interact. energy: -0.286 local terms energy: -89.018473 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -293.137175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.137175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.137175 (E_RNA) where: Base-Base interactions energy: -204.255 where: short stacking energy: -92.533 Base-Backbone interact. energy: -0.028 local terms energy: -88.854195 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -26.016 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: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -282.731456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.731456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.731456 (E_RNA) where: Base-Base interactions energy: -199.802 where: short stacking energy: -77.617 Base-Backbone interact. energy: -0.099 local terms energy: -82.830656 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -22.965 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: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -283.371229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.371229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.371229 (E_RNA) where: Base-Base interactions energy: -195.584 where: short stacking energy: -86.335 Base-Backbone interact. energy: -0.540 local terms energy: -87.247459 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -26.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -212.108091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.108091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.108091 (E_RNA) where: Base-Base interactions energy: -130.336 where: short stacking energy: -54.310 Base-Backbone interact. energy: -1.242 local terms energy: -80.530413 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -14.928 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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -195.243926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.243926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.243926 (E_RNA) where: Base-Base interactions energy: -138.875 where: short stacking energy: -58.121 Base-Backbone interact. energy: -0.147 local terms energy: -56.221756 where: bonds (distance) C4'-P energy: -8.893 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -9.353 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: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -142.924788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.924788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.924788 (E_RNA) where: Base-Base interactions energy: -85.738 where: short stacking energy: -50.583 Base-Backbone interact. energy: -0.304 local terms energy: -56.882298 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -7.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -89.762874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.762874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.762874 (E_RNA) where: Base-Base interactions energy: -27.950 where: short stacking energy: -27.759 Base-Backbone interact. energy: 0.017 local terms energy: -61.830172 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -92.194223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.194223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.194223 (E_RNA) where: Base-Base interactions energy: -38.993 where: short stacking energy: -29.017 Base-Backbone interact. energy: 0.132 local terms energy: -53.333149 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: 3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -300.862042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.862042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.862042 (E_RNA) where: Base-Base interactions energy: -201.400 where: short stacking energy: -91.891 Base-Backbone interact. energy: 0.388 local terms energy: -99.850536 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -26.104 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: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -293.141986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.141986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.141986 (E_RNA) where: Base-Base interactions energy: -195.796 where: short stacking energy: -89.113 Base-Backbone interact. energy: -0.015 local terms energy: -97.331737 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -283.616921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.616921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.616921 (E_RNA) where: Base-Base interactions energy: -201.282 where: short stacking energy: -82.411 Base-Backbone interact. energy: -0.239 local terms energy: -82.096184 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -24.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -290.660920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.660920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.660920 (E_RNA) where: Base-Base interactions energy: -194.400 where: short stacking energy: -88.140 Base-Backbone interact. energy: -0.157 local terms energy: -96.104170 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -280.573402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.573402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.573402 (E_RNA) where: Base-Base interactions energy: -188.405 where: short stacking energy: -77.288 Base-Backbone interact. energy: -0.315 local terms energy: -91.853844 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -26.222 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: 353 Temperature: 1.150000 Total energy: -206.176410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.176410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.176410 (E_RNA) where: Base-Base interactions energy: -131.832 where: short stacking energy: -57.033 Base-Backbone interact. energy: -0.143 local terms energy: -74.200972 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -14.674 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: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -186.576483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.576483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.576483 (E_RNA) where: Base-Base interactions energy: -115.345 where: short stacking energy: -52.616 Base-Backbone interact. energy: -0.611 local terms energy: -70.620189 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -174.933649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.933649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.933649 (E_RNA) where: Base-Base interactions energy: -108.328 where: short stacking energy: -58.632 Base-Backbone interact. energy: -0.141 local terms energy: -66.464183 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: 0.986 tors. eta vs tors. theta energy: -12.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -96.222218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.222218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.222218 (E_RNA) where: Base-Base interactions energy: -36.984 where: short stacking energy: -36.984 Base-Backbone interact. energy: -0.933 local terms energy: -58.304842 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -10.726 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -92.905192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.905192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.905192 (E_RNA) where: Base-Base interactions energy: -32.950 where: short stacking energy: -30.956 Base-Backbone interact. energy: 0.374 local terms energy: -60.328542 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -302.962687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.962687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.962687 (E_RNA) where: Base-Base interactions energy: -203.686 where: short stacking energy: -96.943 Base-Backbone interact. energy: 0.318 local terms energy: -99.594893 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -27.620 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: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -291.940544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.940544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.940544 (E_RNA) where: Base-Base interactions energy: -199.334 where: short stacking energy: -89.284 Base-Backbone interact. energy: -0.002 local terms energy: -92.604741 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -284.533324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.533324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.533324 (E_RNA) where: Base-Base interactions energy: -193.152 where: short stacking energy: -80.017 Base-Backbone interact. energy: -0.907 local terms energy: -90.474286 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -289.264767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.264767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.264767 (E_RNA) where: Base-Base interactions energy: -199.079 where: short stacking energy: -85.173 Base-Backbone interact. energy: -0.406 local terms energy: -89.779554 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -272.039246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.039246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.039246 (E_RNA) where: Base-Base interactions energy: -186.993 where: short stacking energy: -79.586 Base-Backbone interact. energy: -0.009 local terms energy: -85.037418 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -22.862 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: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -204.513115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.513115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.513115 (E_RNA) where: Base-Base interactions energy: -126.270 where: short stacking energy: -54.542 Base-Backbone interact. energy: -0.472 local terms energy: -77.771408 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -17.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -196.252258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.252258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.252258 (E_RNA) where: Base-Base interactions energy: -133.092 where: short stacking energy: -51.720 Base-Backbone interact. energy: -0.072 local terms energy: -63.087855 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -9.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -146.408615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.408615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.408615 (E_RNA) where: Base-Base interactions energy: -90.309 where: short stacking energy: -41.200 Base-Backbone interact. energy: -0.482 local terms energy: -55.617701 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -97.442424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.442424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.442424 (E_RNA) where: Base-Base interactions energy: -40.373 where: short stacking energy: -30.841 Base-Backbone interact. energy: -0.509 local terms energy: -56.560238 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -11.153 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -2.192 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: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -92.238301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.238301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.238301 (E_RNA) where: Base-Base interactions energy: -34.462 where: short stacking energy: -29.786 Base-Backbone interact. energy: -0.220 local terms energy: -57.556114 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -2.681 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: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -295.249038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.249038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.249038 (E_RNA) where: Base-Base interactions energy: -201.778 where: short stacking energy: -92.812 Base-Backbone interact. energy: -0.599 local terms energy: -92.872496 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -14.617 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: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -288.096230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.096230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.096230 (E_RNA) where: Base-Base interactions energy: -191.501 where: short stacking energy: -86.289 Base-Backbone interact. energy: -0.392 local terms energy: -96.203541 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -280.034457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.034457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.034457 (E_RNA) where: Base-Base interactions energy: -188.712 where: short stacking energy: -82.849 Base-Backbone interact. energy: -0.010 local terms energy: -91.312237 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -281.565666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.565666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.565666 (E_RNA) where: Base-Base interactions energy: -197.004 where: short stacking energy: -81.653 Base-Backbone interact. energy: 1.181 local terms energy: -85.742384 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -260.883981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.883981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.883981 (E_RNA) where: Base-Base interactions energy: -172.448 where: short stacking energy: -82.900 Base-Backbone interact. energy: -0.026 local terms energy: -88.409841 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -206.436582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.436582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.436582 (E_RNA) where: Base-Base interactions energy: -134.984 where: short stacking energy: -58.800 Base-Backbone interact. energy: -1.185 local terms energy: -70.267446 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -4.427 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -191.330553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.330553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.330553 (E_RNA) where: Base-Base interactions energy: -124.189 where: short stacking energy: -48.973 Base-Backbone interact. energy: -0.173 local terms energy: -66.968822 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -9.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -155.446173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.446173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.446173 (E_RNA) where: Base-Base interactions energy: -87.977 where: short stacking energy: -51.280 Base-Backbone interact. energy: -0.188 local terms energy: -67.280884 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -10.097 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -114.845612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.845612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.845612 (E_RNA) where: Base-Base interactions energy: -43.461 where: short stacking energy: -38.722 Base-Backbone interact. energy: -0.215 local terms energy: -71.170583 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -7.042 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: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -93.403083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.403083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.403083 (E_RNA) where: Base-Base interactions energy: -26.784 where: short stacking energy: -20.060 Base-Backbone interact. energy: -0.231 local terms energy: -66.387417 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: 2.857 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: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -298.567456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.567456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.567456 (E_RNA) where: Base-Base interactions energy: -201.542 where: short stacking energy: -97.943 Base-Backbone interact. energy: -0.641 local terms energy: -96.383974 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -300.036564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.036564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.036564 (E_RNA) where: Base-Base interactions energy: -199.614 where: short stacking energy: -89.956 Base-Backbone interact. energy: -0.294 local terms energy: -100.129098 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -15.166 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: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -286.238461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.238461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.238461 (E_RNA) where: Base-Base interactions energy: -200.084 where: short stacking energy: -78.733 Base-Backbone interact. energy: 1.897 local terms energy: -88.051591 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -283.633655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.633655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.633655 (E_RNA) where: Base-Base interactions energy: -189.199 where: short stacking energy: -89.509 Base-Backbone interact. energy: -0.359 local terms energy: -94.075314 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -273.241093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.241093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.241093 (E_RNA) where: Base-Base interactions energy: -185.493 where: short stacking energy: -83.607 Base-Backbone interact. energy: -0.004 local terms energy: -87.744211 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -14.265 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: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -217.269920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.269920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.269920 (E_RNA) where: Base-Base interactions energy: -136.940 where: short stacking energy: -66.398 Base-Backbone interact. energy: -0.859 local terms energy: -79.471349 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -195.624339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.624339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.624339 (E_RNA) where: Base-Base interactions energy: -125.893 where: short stacking energy: -61.262 Base-Backbone interact. energy: -0.165 local terms energy: -69.566941 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -8.484 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -13.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -136.928341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.928341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.928341 (E_RNA) where: Base-Base interactions energy: -73.117 where: short stacking energy: -34.105 Base-Backbone interact. energy: -1.808 local terms energy: -62.003077 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -100.136988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.136988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.136988 (E_RNA) where: Base-Base interactions energy: -35.636 where: short stacking energy: -26.532 Base-Backbone interact. energy: -0.601 local terms energy: -63.899984 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -5.569 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: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -88.431731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.431731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.431731 (E_RNA) where: Base-Base interactions energy: -39.384 where: short stacking energy: -21.510 Base-Backbone interact. energy: 1.039 local terms energy: -50.087252 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: 2.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -301.663080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.663080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.663080 (E_RNA) where: Base-Base interactions energy: -207.964 where: short stacking energy: -94.474 Base-Backbone interact. energy: -0.126 local terms energy: -93.572611 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -27.796 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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -300.965654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.965654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.965654 (E_RNA) where: Base-Base interactions energy: -212.870 where: short stacking energy: -89.794 Base-Backbone interact. energy: -0.001 local terms energy: -88.095467 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -27.303 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: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -282.377946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.377946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.377946 (E_RNA) where: Base-Base interactions energy: -195.095 where: short stacking energy: -79.233 Base-Backbone interact. energy: 5.131 local terms energy: -92.413760 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -277.545504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.545504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.545504 (E_RNA) where: Base-Base interactions energy: -186.158 where: short stacking energy: -81.501 Base-Backbone interact. energy: -0.559 local terms energy: -90.829015 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -284.088694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.088694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.088694 (E_RNA) where: Base-Base interactions energy: -187.701 where: short stacking energy: -91.236 Base-Backbone interact. energy: -0.007 local terms energy: -96.381517 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -27.975 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: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -206.020507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.020507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.020507 (E_RNA) where: Base-Base interactions energy: -133.954 where: short stacking energy: -63.393 Base-Backbone interact. energy: -0.199 local terms energy: -71.867565 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -14.506 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: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -186.516387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.516387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.516387 (E_RNA) where: Base-Base interactions energy: -114.122 where: short stacking energy: -48.220 Base-Backbone interact. energy: -0.819 local terms energy: -71.575368 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -9.833 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -12.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -99.725180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.725180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.725180 (E_RNA) where: Base-Base interactions energy: -39.900 where: short stacking energy: -34.206 Base-Backbone interact. energy: -0.294 local terms energy: -59.531971 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -5.273 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: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -113.057261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.057261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.057261 (E_RNA) where: Base-Base interactions energy: -45.869 where: short stacking energy: -42.580 Base-Backbone interact. energy: -0.420 local terms energy: -66.768501 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -10.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -108.020806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.020806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.020806 (E_RNA) where: Base-Base interactions energy: -47.905 where: short stacking energy: -44.076 Base-Backbone interact. energy: -0.020 local terms energy: -60.096369 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -8.248 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: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -300.881119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.881119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.881119 (E_RNA) where: Base-Base interactions energy: -204.637 where: short stacking energy: -91.437 Base-Backbone interact. energy: -0.005 local terms energy: -96.239539 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -25.779 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: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -291.638026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.638026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.638026 (E_RNA) where: Base-Base interactions energy: -191.497 where: short stacking energy: -89.909 Base-Backbone interact. energy: -0.011 local terms energy: -100.129749 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -26.062 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: 358 Temperature: 1.000000 Total energy: -285.169044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.169044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.169044 (E_RNA) where: Base-Base interactions energy: -200.957 where: short stacking energy: -81.869 Base-Backbone interact. energy: -0.106 local terms energy: -84.106493 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -21.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -280.933511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.933511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.933511 (E_RNA) where: Base-Base interactions energy: -186.499 where: short stacking energy: -80.928 Base-Backbone interact. energy: -0.019 local terms energy: -94.415952 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -280.590674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.590674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.590674 (E_RNA) where: Base-Base interactions energy: -182.687 where: short stacking energy: -78.079 Base-Backbone interact. energy: -0.573 local terms energy: -97.330775 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -209.723254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.723254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.723254 (E_RNA) where: Base-Base interactions energy: -137.688 where: short stacking energy: -52.188 Base-Backbone interact. energy: -0.550 local terms energy: -71.485197 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -10.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -171.491376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.491376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.491376 (E_RNA) where: Base-Base interactions energy: -105.099 where: short stacking energy: -49.239 Base-Backbone interact. energy: -0.667 local terms energy: -65.724710 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -118.489567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.489567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.489567 (E_RNA) where: Base-Base interactions energy: -65.818 where: short stacking energy: -34.289 Base-Backbone interact. energy: -0.050 local terms energy: -52.621228 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: 5.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -98.600525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.600525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.600525 (E_RNA) where: Base-Base interactions energy: -39.195 where: short stacking energy: -39.051 Base-Backbone interact. energy: -0.104 local terms energy: -59.301722 where: bonds (distance) C4'-P energy: -7.469 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -8.674 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: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -94.093654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.093654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.093654 (E_RNA) where: Base-Base interactions energy: -39.373 where: short stacking energy: -30.679 Base-Backbone interact. energy: -0.564 local terms energy: -54.156922 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -12.947 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -295.988972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.988972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.988972 (E_RNA) where: Base-Base interactions energy: -201.457 where: short stacking energy: -92.302 Base-Backbone interact. energy: 0.492 local terms energy: -95.024306 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -26.333 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: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -295.791836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.791836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.791836 (E_RNA) where: Base-Base interactions energy: -207.652 where: short stacking energy: -88.489 Base-Backbone interact. energy: 1.241 local terms energy: -89.380754 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -21.238 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: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -280.677556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.677556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.677556 (E_RNA) where: Base-Base interactions energy: -185.510 where: short stacking energy: -84.111 Base-Backbone interact. energy: -0.026 local terms energy: -95.141456 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -26.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -276.612176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.612176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.612176 (E_RNA) where: Base-Base interactions energy: -186.605 where: short stacking energy: -85.630 Base-Backbone interact. energy: -0.868 local terms energy: -89.139173 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -26.266 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: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -272.728157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.728157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.728157 (E_RNA) where: Base-Base interactions energy: -181.181 where: short stacking energy: -86.201 Base-Backbone interact. energy: -0.001 local terms energy: -91.546193 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -194.420004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.420004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.420004 (E_RNA) where: Base-Base interactions energy: -120.810 where: short stacking energy: -56.220 Base-Backbone interact. energy: -0.180 local terms energy: -73.429738 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -175.017654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.017654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.017654 (E_RNA) where: Base-Base interactions energy: -103.812 where: short stacking energy: -49.090 Base-Backbone interact. energy: -0.992 local terms energy: -70.213775 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -10.585 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: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -93.642252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.642252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.642252 (E_RNA) where: Base-Base interactions energy: -36.041 where: short stacking energy: -19.023 Base-Backbone interact. energy: -0.271 local terms energy: -57.329549 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -0.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -91.577586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.577586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.577586 (E_RNA) where: Base-Base interactions energy: -32.676 where: short stacking energy: -23.486 Base-Backbone interact. energy: -0.735 local terms energy: -58.166552 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -10.840 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -91.713834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.713834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.713834 (E_RNA) where: Base-Base interactions energy: -36.406 where: short stacking energy: -27.977 Base-Backbone interact. energy: 1.361 local terms energy: -56.668542 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -10.318 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -289.433442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.433442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.433442 (E_RNA) where: Base-Base interactions energy: -192.838 where: short stacking energy: -89.984 Base-Backbone interact. energy: -0.004 local terms energy: -96.590487 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -282.982896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.982896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.982896 (E_RNA) where: Base-Base interactions energy: -187.895 where: short stacking energy: -81.679 Base-Backbone interact. energy: -0.004 local terms energy: -95.084556 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -277.534394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.534394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.534394 (E_RNA) where: Base-Base interactions energy: -183.052 where: short stacking energy: -86.160 Base-Backbone interact. energy: -1.255 local terms energy: -93.227326 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -27.397 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: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -287.330221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.330221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.330221 (E_RNA) where: Base-Base interactions energy: -191.880 where: short stacking energy: -86.977 Base-Backbone interact. energy: -0.004 local terms energy: -95.446282 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -265.555394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.555394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.555394 (E_RNA) where: Base-Base interactions energy: -184.945 where: short stacking energy: -80.367 Base-Backbone interact. energy: 2.155 local terms energy: -82.765665 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -202.480212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.480212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.480212 (E_RNA) where: Base-Base interactions energy: -132.346 where: short stacking energy: -67.583 Base-Backbone interact. energy: -0.008 local terms energy: -70.126054 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -16.745 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: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -184.245238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.245238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.245238 (E_RNA) where: Base-Base interactions energy: -113.402 where: short stacking energy: -48.139 Base-Backbone interact. energy: -1.024 local terms energy: -69.819396 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -16.589 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: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -92.446121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.446121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.446121 (E_RNA) where: Base-Base interactions energy: -42.203 where: short stacking energy: -23.758 Base-Backbone interact. energy: -0.257 local terms energy: -49.985334 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: 2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -85.142651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.142651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.142651 (E_RNA) where: Base-Base interactions energy: -26.878 where: short stacking energy: -26.878 Base-Backbone interact. energy: -0.223 local terms energy: -58.040758 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -109.225588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.225588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.225588 (E_RNA) where: Base-Base interactions energy: -46.643 where: short stacking energy: -40.039 Base-Backbone interact. energy: -0.288 local terms energy: -62.294431 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -297.178267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.178267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.178267 (E_RNA) where: Base-Base interactions energy: -197.749 where: short stacking energy: -85.805 Base-Backbone interact. energy: -0.008 local terms energy: -99.421181 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -298.542658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.542658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.542658 (E_RNA) where: Base-Base interactions energy: -198.926 where: short stacking energy: -87.860 Base-Backbone interact. energy: -0.293 local terms energy: -99.323820 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -27.251 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: 361 Temperature: 1.000000 Total energy: -290.561388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.561388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.561388 (E_RNA) where: Base-Base interactions energy: -197.930 where: short stacking energy: -89.539 Base-Backbone interact. energy: -0.574 local terms energy: -92.057283 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -27.455 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: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -286.395938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.395938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.395938 (E_RNA) where: Base-Base interactions energy: -190.710 where: short stacking energy: -79.437 Base-Backbone interact. energy: -0.006 local terms energy: -95.679653 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -268.638772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.638772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.638772 (E_RNA) where: Base-Base interactions energy: -177.855 where: short stacking energy: -74.591 Base-Backbone interact. energy: -0.293 local terms energy: -90.491033 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -201.114573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.114573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.114573 (E_RNA) where: Base-Base interactions energy: -136.015 where: short stacking energy: -54.163 Base-Backbone interact. energy: -0.044 local terms energy: -65.055681 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -106.671831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.671831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.671831 (E_RNA) where: Base-Base interactions energy: -47.402 where: short stacking energy: -25.570 Base-Backbone interact. energy: -0.284 local terms energy: -58.986281 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: 2.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -106.478709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.478709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.478709 (E_RNA) where: Base-Base interactions energy: -40.904 where: short stacking energy: -31.095 Base-Backbone interact. energy: -0.164 local terms energy: -65.410748 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -6.025 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: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -101.532081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.532081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.532081 (E_RNA) where: Base-Base interactions energy: -33.881 where: short stacking energy: -33.881 Base-Backbone interact. energy: -0.562 local terms energy: -67.089662 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -10.776 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -92.565034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.565034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.565034 (E_RNA) where: Base-Base interactions energy: -28.645 where: short stacking energy: -28.645 Base-Backbone interact. energy: -0.086 local terms energy: -63.833950 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -295.005272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.005272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.005272 (E_RNA) where: Base-Base interactions energy: -200.369 where: short stacking energy: -87.691 Base-Backbone interact. energy: -1.175 local terms energy: -93.460983 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -24.559 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: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -294.249067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.249067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.249067 (E_RNA) where: Base-Base interactions energy: -205.008 where: short stacking energy: -89.016 Base-Backbone interact. energy: -0.230 local terms energy: -89.011140 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -12.266 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: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -290.701620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.701620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.701620 (E_RNA) where: Base-Base interactions energy: -196.015 where: short stacking energy: -88.150 Base-Backbone interact. energy: -0.012 local terms energy: -94.674686 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -275.626751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.626751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.626751 (E_RNA) where: Base-Base interactions energy: -185.295 where: short stacking energy: -85.189 Base-Backbone interact. energy: -0.000 local terms energy: -90.331004 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -209.765033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.765033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.765033 (E_RNA) where: Base-Base interactions energy: -133.921 where: short stacking energy: -64.595 Base-Backbone interact. energy: -0.182 local terms energy: -75.662290 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -16.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -250.799017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.799017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.799017 (E_RNA) where: Base-Base interactions energy: -176.274 where: short stacking energy: -76.706 Base-Backbone interact. energy: 1.688 local terms energy: -76.213021 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -110.533527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.533527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.533527 (E_RNA) where: Base-Base interactions energy: -48.413 where: short stacking energy: -44.615 Base-Backbone interact. energy: -0.204 local terms energy: -61.916972 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -4.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -97.169759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.169759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.169759 (E_RNA) where: Base-Base interactions energy: -27.152 where: short stacking energy: -26.607 Base-Backbone interact. energy: -0.082 local terms energy: -69.935972 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -101.103209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.103209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.103209 (E_RNA) where: Base-Base interactions energy: -46.510 where: short stacking energy: -38.830 Base-Backbone interact. energy: 2.630 local terms energy: -57.222799 where: bonds (distance) C4'-P energy: -9.630 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -4.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -80.190419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.190419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.190419 (E_RNA) where: Base-Base interactions energy: -21.607 where: short stacking energy: -21.607 Base-Backbone interact. energy: -0.066 local terms energy: -58.517483 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: 4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -298.255615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.255615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.255615 (E_RNA) where: Base-Base interactions energy: -201.246 where: short stacking energy: -96.643 Base-Backbone interact. energy: -0.001 local terms energy: -97.008235 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -295.220871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.220871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.220871 (E_RNA) where: Base-Base interactions energy: -196.459 where: short stacking energy: -90.823 Base-Backbone interact. energy: -0.018 local terms energy: -98.743858 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -292.172207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.172207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.172207 (E_RNA) where: Base-Base interactions energy: -205.415 where: short stacking energy: -85.984 Base-Backbone interact. energy: -0.126 local terms energy: -86.631322 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -220.945597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.945597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.945597 (E_RNA) where: Base-Base interactions energy: -141.625 where: short stacking energy: -61.024 Base-Backbone interact. energy: -0.099 local terms energy: -79.222378 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -13.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -271.539874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.539874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.539874 (E_RNA) where: Base-Base interactions energy: -173.826 where: short stacking energy: -80.231 Base-Backbone interact. energy: -0.007 local terms energy: -97.706830 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -25.749 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: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -244.813984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.813984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.813984 (E_RNA) where: Base-Base interactions energy: -162.779 where: short stacking energy: -70.953 Base-Backbone interact. energy: -0.389 local terms energy: -81.646802 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -19.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -98.635204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.635204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.635204 (E_RNA) where: Base-Base interactions energy: -43.879 where: short stacking energy: -33.271 Base-Backbone interact. energy: -0.056 local terms energy: -54.699974 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: 1.180 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: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -123.677371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.677371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.677371 (E_RNA) where: Base-Base interactions energy: -66.251 where: short stacking energy: -37.950 Base-Backbone interact. energy: -0.383 local terms energy: -57.042994 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -7.246 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: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -93.431206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.431206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.431206 (E_RNA) where: Base-Base interactions energy: -33.856 where: short stacking energy: -29.058 Base-Backbone interact. energy: 0.303 local terms energy: -59.877991 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -80.950931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.950931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.950931 (E_RNA) where: Base-Base interactions energy: -23.247 where: short stacking energy: -18.889 Base-Backbone interact. energy: 0.143 local terms energy: -57.847084 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -10.332 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: 0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -299.635628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.635628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.635628 (E_RNA) where: Base-Base interactions energy: -205.944 where: short stacking energy: -96.146 Base-Backbone interact. energy: -0.574 local terms energy: -93.117693 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -288.128349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.128349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.128349 (E_RNA) where: Base-Base interactions energy: -197.691 where: short stacking energy: -87.727 Base-Backbone interact. energy: -0.379 local terms energy: -90.058409 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -26.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -291.932040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.932040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.932040 (E_RNA) where: Base-Base interactions energy: -207.052 where: short stacking energy: -85.426 Base-Backbone interact. energy: -0.989 local terms energy: -83.891099 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -223.629644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.629644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.629644 (E_RNA) where: Base-Base interactions energy: -140.515 where: short stacking energy: -75.000 Base-Backbone interact. energy: 0.206 local terms energy: -83.320849 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -279.810720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.810720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.810720 (E_RNA) where: Base-Base interactions energy: -182.770 where: short stacking energy: -86.086 Base-Backbone interact. energy: -2.247 local terms energy: -94.793037 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -27.929 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: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -227.781154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.781154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.781154 (E_RNA) where: Base-Base interactions energy: -151.926 where: short stacking energy: -76.594 Base-Backbone interact. energy: -0.066 local terms energy: -75.788659 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -17.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -115.501183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.501183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.501183 (E_RNA) where: Base-Base interactions energy: -50.107 where: short stacking energy: -44.454 Base-Backbone interact. energy: -0.097 local terms energy: -65.297687 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -7.496 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: 364 Temperature: 1.250000 Total energy: -103.339873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.339873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.339873 (E_RNA) where: Base-Base interactions energy: -48.116 where: short stacking energy: -36.101 Base-Backbone interact. energy: 0.104 local terms energy: -55.327819 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -11.487 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -113.731004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.731004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.731004 (E_RNA) where: Base-Base interactions energy: -56.959 where: short stacking energy: -50.276 Base-Backbone interact. energy: -0.068 local terms energy: -56.703330 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -2.842 tors. eta vs tors. theta energy: -10.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -87.841399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.841399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.841399 (E_RNA) where: Base-Base interactions energy: -33.026 where: short stacking energy: -28.521 Base-Backbone interact. energy: -0.238 local terms energy: -54.578078 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -8.919 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -299.370504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.370504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.370504 (E_RNA) where: Base-Base interactions energy: -203.432 where: short stacking energy: -92.658 Base-Backbone interact. energy: -0.015 local terms energy: -95.922688 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -25.329 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: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -299.640519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.640519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.640519 (E_RNA) where: Base-Base interactions energy: -210.644 where: short stacking energy: -86.306 Base-Backbone interact. energy: -0.044 local terms energy: -88.952462 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -287.097557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.097557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.097557 (E_RNA) where: Base-Base interactions energy: -190.914 where: short stacking energy: -86.250 Base-Backbone interact. energy: -0.005 local terms energy: -96.179282 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -26.399 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: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -275.491331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.491331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.491331 (E_RNA) where: Base-Base interactions energy: -184.616 where: short stacking energy: -86.737 Base-Backbone interact. energy: -0.349 local terms energy: -90.526849 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -212.489579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.489579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.489579 (E_RNA) where: Base-Base interactions energy: -139.087 where: short stacking energy: -61.875 Base-Backbone interact. energy: -0.119 local terms energy: -73.283280 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -12.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -252.647251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.647251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.647251 (E_RNA) where: Base-Base interactions energy: -174.449 where: short stacking energy: -76.462 Base-Backbone interact. energy: 2.103 local terms energy: -80.300311 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -107.365261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.365261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.365261 (E_RNA) where: Base-Base interactions energy: -49.100 where: short stacking energy: -44.436 Base-Backbone interact. energy: -0.144 local terms energy: -58.120772 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -8.543 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: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -102.570219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.570219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.570219 (E_RNA) where: Base-Base interactions energy: -47.985 where: short stacking energy: -28.515 Base-Backbone interact. energy: -0.126 local terms energy: -54.459744 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -92.066430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.066430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.066430 (E_RNA) where: Base-Base interactions energy: -32.500 where: short stacking energy: -26.581 Base-Backbone interact. energy: -0.103 local terms energy: -59.462644 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -0.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -85.881683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.881683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.881683 (E_RNA) where: Base-Base interactions energy: -27.178 where: short stacking energy: -24.165 Base-Backbone interact. energy: -0.310 local terms energy: -58.393834 where: bonds (distance) C4'-P energy: -10.222 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -3.089 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: 366 Temperature: 0.900000 Total energy: -303.541015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.541015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.541015 (E_RNA) where: Base-Base interactions energy: -210.733 where: short stacking energy: -87.091 Base-Backbone interact. energy: -0.151 local terms energy: -92.656957 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -24.801 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: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -292.122022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.122022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.122022 (E_RNA) where: Base-Base interactions energy: -196.053 where: short stacking energy: -84.133 Base-Backbone interact. energy: 0.054 local terms energy: -96.123296 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -288.837375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.837375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.837375 (E_RNA) where: Base-Base interactions energy: -200.564 where: short stacking energy: -89.190 Base-Backbone interact. energy: -0.091 local terms energy: -88.182803 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -26.421 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: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -269.768395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.768395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.768395 (E_RNA) where: Base-Base interactions energy: -182.821 where: short stacking energy: -84.028 Base-Backbone interact. energy: -0.015 local terms energy: -86.932484 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -261.275702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.275702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.275702 (E_RNA) where: Base-Base interactions energy: -170.168 where: short stacking energy: -75.165 Base-Backbone interact. energy: -0.009 local terms energy: -91.099209 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -209.657081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.657081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.657081 (E_RNA) where: Base-Base interactions energy: -133.767 where: short stacking energy: -72.958 Base-Backbone interact. energy: 0.105 local terms energy: -75.994856 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -17.111 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: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -106.694755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.694755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.694755 (E_RNA) where: Base-Base interactions energy: -46.968 where: short stacking energy: -20.041 Base-Backbone interact. energy: -0.038 local terms energy: -59.688094 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: 2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -105.869804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.869804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.869804 (E_RNA) where: Base-Base interactions energy: -37.086 where: short stacking energy: -31.668 Base-Backbone interact. energy: 0.043 local terms energy: -68.826455 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -9.319 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: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -158.798959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.798959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.798959 (E_RNA) where: Base-Base interactions energy: -97.963 where: short stacking energy: -38.873 Base-Backbone interact. energy: -0.651 local terms energy: -60.185482 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -91.647085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.647085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.647085 (E_RNA) where: Base-Base interactions energy: -37.777 where: short stacking energy: -37.416 Base-Backbone interact. energy: -0.015 local terms energy: -53.855024 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -1.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -300.013580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.013580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.013580 (E_RNA) where: Base-Base interactions energy: -208.936 where: short stacking energy: -85.590 Base-Backbone interact. energy: -0.172 local terms energy: -90.905139 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -25.634 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: 367 Temperature: 0.950000 Total energy: -295.136407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.136407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.136407 (E_RNA) where: Base-Base interactions energy: -204.176 where: short stacking energy: -95.568 Base-Backbone interact. energy: -0.166 local terms energy: -90.793879 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -284.960113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.960113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.960113 (E_RNA) where: Base-Base interactions energy: -188.397 where: short stacking energy: -88.716 Base-Backbone interact. energy: -0.575 local terms energy: -95.988191 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -285.126506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.126506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.126506 (E_RNA) where: Base-Base interactions energy: -197.082 where: short stacking energy: -86.309 Base-Backbone interact. energy: -0.035 local terms energy: -88.009591 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -275.885444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.885444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.885444 (E_RNA) where: Base-Base interactions energy: -190.922 where: short stacking energy: -82.555 Base-Backbone interact. energy: -0.170 local terms energy: -84.793187 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -24.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -220.899534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.899534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.899534 (E_RNA) where: Base-Base interactions energy: -144.701 where: short stacking energy: -59.927 Base-Backbone interact. energy: -0.154 local terms energy: -76.044215 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -12.999 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: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -120.545130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.545130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.545130 (E_RNA) where: Base-Base interactions energy: -44.980 where: short stacking energy: -46.180 Base-Backbone interact. energy: -0.125 local terms energy: -75.440033 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -9.923 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: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -201.415052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.415052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.415052 (E_RNA) where: Base-Base interactions energy: -130.058 where: short stacking energy: -62.912 Base-Backbone interact. energy: -0.419 local terms energy: -70.938045 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -93.681597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.681597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.681597 (E_RNA) where: Base-Base interactions energy: -37.545 where: short stacking energy: -37.545 Base-Backbone interact. energy: -0.161 local terms energy: -55.974937 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -4.874 tors. eta vs tors. theta energy: -7.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -80.730028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.730028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.730028 (E_RNA) where: Base-Base interactions energy: -27.345 where: short stacking energy: -26.016 Base-Backbone interact. energy: 0.447 local terms energy: -53.832253 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: 2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -293.547238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.547238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.547238 (E_RNA) where: Base-Base interactions energy: -192.976 where: short stacking energy: -86.043 Base-Backbone interact. energy: -0.001 local terms energy: -100.570536 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -26.159 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: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -291.329556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.329556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.329556 (E_RNA) where: Base-Base interactions energy: -197.003 where: short stacking energy: -82.982 Base-Backbone interact. energy: -0.052 local terms energy: -94.274748 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -286.492287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.492287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.492287 (E_RNA) where: Base-Base interactions energy: -194.930 where: short stacking energy: -82.162 Base-Backbone interact. energy: -0.197 local terms energy: -91.365276 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -279.881561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.881561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.881561 (E_RNA) where: Base-Base interactions energy: -193.928 where: short stacking energy: -87.495 Base-Backbone interact. energy: -0.415 local terms energy: -85.538302 where: bonds (distance) C4'-P energy: -10.110 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -25.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -274.916989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.916989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.916989 (E_RNA) where: Base-Base interactions energy: -189.936 where: short stacking energy: -81.558 Base-Backbone interact. energy: -0.414 local terms energy: -84.567381 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -25.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -206.874454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.874454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.874454 (E_RNA) where: Base-Base interactions energy: -135.218 where: short stacking energy: -64.909 Base-Backbone interact. energy: 0.704 local terms energy: -72.360421 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -204.576887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.576887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.576887 (E_RNA) where: Base-Base interactions energy: -128.711 where: short stacking energy: -61.195 Base-Backbone interact. energy: -0.193 local terms energy: -75.673044 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -91.325842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.325842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.325842 (E_RNA) where: Base-Base interactions energy: -43.164 where: short stacking energy: -43.164 Base-Backbone interact. energy: -0.205 local terms energy: -47.956293 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -9.582 flat angles P-C4'-P energy: -3.332 tors. eta vs tors. theta energy: -4.964 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: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -91.657915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.657915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.657915 (E_RNA) where: Base-Base interactions energy: -36.970 where: short stacking energy: -28.680 Base-Backbone interact. energy: -0.106 local terms energy: -54.582263 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -3.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -89.495925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.495925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.495925 (E_RNA) where: Base-Base interactions energy: -35.740 where: short stacking energy: -28.943 Base-Backbone interact. energy: -0.384 local terms energy: -53.372387 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -296.696925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.696925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.696925 (E_RNA) where: Base-Base interactions energy: -200.415 where: short stacking energy: -88.437 Base-Backbone interact. energy: -0.043 local terms energy: -96.239009 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -293.347469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.347469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.347469 (E_RNA) where: Base-Base interactions energy: -196.556 where: short stacking energy: -85.406 Base-Backbone interact. energy: -0.012 local terms energy: -96.779550 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -296.965651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.965651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.965651 (E_RNA) where: Base-Base interactions energy: -205.795 where: short stacking energy: -87.159 Base-Backbone interact. energy: -0.035 local terms energy: -91.135800 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -25.213 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: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -272.870269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.870269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.870269 (E_RNA) where: Base-Base interactions energy: -185.174 where: short stacking energy: -87.796 Base-Backbone interact. energy: -0.044 local terms energy: -87.652471 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -25.706 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: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -270.298702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.298702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.298702 (E_RNA) where: Base-Base interactions energy: -183.348 where: short stacking energy: -85.312 Base-Backbone interact. energy: 1.966 local terms energy: -88.915939 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -206.865712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.865712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.865712 (E_RNA) where: Base-Base interactions energy: -129.522 where: short stacking energy: -70.967 Base-Backbone interact. energy: -0.593 local terms energy: -76.750380 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -18.670 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: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -196.437121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.437121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.437121 (E_RNA) where: Base-Base interactions energy: -130.690 where: short stacking energy: -53.896 Base-Backbone interact. energy: -0.069 local terms energy: -65.677970 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -11.054 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -16.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -103.478292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.478292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.478292 (E_RNA) where: Base-Base interactions energy: -39.035 where: short stacking energy: -32.745 Base-Backbone interact. energy: -0.142 local terms energy: -64.301091 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -4.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -114.998705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.998705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.998705 (E_RNA) where: Base-Base interactions energy: -41.988 where: short stacking energy: -39.589 Base-Backbone interact. energy: -0.258 local terms energy: -72.753577 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -7.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -90.314160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.314160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.314160 (E_RNA) where: Base-Base interactions energy: -44.663 where: short stacking energy: -35.307 Base-Backbone interact. energy: -1.750 local terms energy: -43.901916 where: bonds (distance) C4'-P energy: -9.069 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -3.396 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -294.785507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.785507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.785507 (E_RNA) where: Base-Base interactions energy: -198.639 where: short stacking energy: -91.303 Base-Backbone interact. energy: -0.305 local terms energy: -95.841400 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -290.263527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.263527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.263527 (E_RNA) where: Base-Base interactions energy: -200.222 where: short stacking energy: -93.786 Base-Backbone interact. energy: -0.005 local terms energy: -90.035921 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -25.632 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: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -281.293056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.293056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.293056 (E_RNA) where: Base-Base interactions energy: -191.862 where: short stacking energy: -81.964 Base-Backbone interact. energy: -0.001 local terms energy: -89.430434 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -27.109 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: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -283.614447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.614447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.614447 (E_RNA) where: Base-Base interactions energy: -192.634 where: short stacking energy: -89.452 Base-Backbone interact. energy: -0.725 local terms energy: -90.256270 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -262.182156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.182156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.182156 (E_RNA) where: Base-Base interactions energy: -177.342 where: short stacking energy: -77.523 Base-Backbone interact. energy: -0.002 local terms energy: -84.837973 where: bonds (distance) C4'-P energy: -10.108 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -23.183 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: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -198.285387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.285387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.285387 (E_RNA) where: Base-Base interactions energy: -128.275 where: short stacking energy: -54.233 Base-Backbone interact. energy: 0.603 local terms energy: -70.612992 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -205.188887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.188887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.188887 (E_RNA) where: Base-Base interactions energy: -141.317 where: short stacking energy: -63.527 Base-Backbone interact. energy: -0.014 local terms energy: -63.857896 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -11.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -102.369693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.369693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.369693 (E_RNA) where: Base-Base interactions energy: -35.309 where: short stacking energy: -35.257 Base-Backbone interact. energy: -1.052 local terms energy: -66.008356 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -4.883 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: 370 Temperature: 1.300000 Total energy: -88.963577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.963577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.963577 (E_RNA) where: Base-Base interactions energy: -34.067 where: short stacking energy: -33.090 Base-Backbone interact. energy: -0.351 local terms energy: -54.545408 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -83.283549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.283549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.283549 (E_RNA) where: Base-Base interactions energy: -31.457 where: short stacking energy: -31.457 Base-Backbone interact. energy: -0.290 local terms energy: -51.536102 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -302.606644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.606644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.606644 (E_RNA) where: Base-Base interactions energy: -205.703 where: short stacking energy: -93.829 Base-Backbone interact. energy: -0.001 local terms energy: -96.902958 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -27.983 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: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -294.157633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.157633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.157633 (E_RNA) where: Base-Base interactions energy: -198.635 where: short stacking energy: -87.131 Base-Backbone interact. energy: -0.014 local terms energy: -95.508129 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -301.263928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.263928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.263928 (E_RNA) where: Base-Base interactions energy: -199.033 where: short stacking energy: -95.265 Base-Backbone interact. energy: -0.001 local terms energy: -102.229195 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -270.208514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.208514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.208514 (E_RNA) where: Base-Base interactions energy: -180.734 where: short stacking energy: -84.984 Base-Backbone interact. energy: -0.013 local terms energy: -89.461346 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -266.707525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.707525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.707525 (E_RNA) where: Base-Base interactions energy: -184.401 where: short stacking energy: -84.091 Base-Backbone interact. energy: -0.043 local terms energy: -82.263137 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -206.216942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.216942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.216942 (E_RNA) where: Base-Base interactions energy: -136.033 where: short stacking energy: -55.450 Base-Backbone interact. energy: -1.873 local terms energy: -68.311104 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -12.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -216.464533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.464533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.464533 (E_RNA) where: Base-Base interactions energy: -143.316 where: short stacking energy: -68.399 Base-Backbone interact. energy: -0.012 local terms energy: -73.136345 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -113.722577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.722577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.722577 (E_RNA) where: Base-Base interactions energy: -60.846 where: short stacking energy: -34.445 Base-Backbone interact. energy: -0.172 local terms energy: -52.705026 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: 0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -95.855679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.855679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.855679 (E_RNA) where: Base-Base interactions energy: -38.814 where: short stacking energy: -39.514 Base-Backbone interact. energy: 1.036 local terms energy: -58.077014 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -80.234297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.234297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.234297 (E_RNA) where: Base-Base interactions energy: -30.456 where: short stacking energy: -30.456 Base-Backbone interact. energy: -0.009 local terms energy: -49.768902 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -9.439 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -2.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -302.403670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.403670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.403670 (E_RNA) where: Base-Base interactions energy: -205.209 where: short stacking energy: -92.075 Base-Backbone interact. energy: -0.169 local terms energy: -97.025181 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -294.850259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.850259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.850259 (E_RNA) where: Base-Base interactions energy: -200.341 where: short stacking energy: -91.911 Base-Backbone interact. energy: -0.057 local terms energy: -94.452766 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -25.558 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: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -284.968175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.968175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.968175 (E_RNA) where: Base-Base interactions energy: -204.231 where: short stacking energy: -86.484 Base-Backbone interact. energy: -0.801 local terms energy: -79.936646 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -274.621868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.621868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.621868 (E_RNA) where: Base-Base interactions energy: -186.079 where: short stacking energy: -87.456 Base-Backbone interact. energy: -0.221 local terms energy: -88.321207 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -282.584606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.584606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.584606 (E_RNA) where: Base-Base interactions energy: -190.455 where: short stacking energy: -88.644 Base-Backbone interact. energy: -0.156 local terms energy: -91.973137 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -27.894 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: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -211.710054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.710054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.710054 (E_RNA) where: Base-Base interactions energy: -139.553 where: short stacking energy: -64.736 Base-Backbone interact. energy: -0.002 local terms energy: -72.154794 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -9.163 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -19.897 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: 372 Temperature: 1.200000 Total energy: -201.238953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.238953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.238953 (E_RNA) where: Base-Base interactions energy: -139.077 where: short stacking energy: -57.397 Base-Backbone interact. energy: -0.115 local terms energy: -62.047212 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -1.616 tors. eta vs tors. theta energy: -15.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -98.581489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.581489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.581489 (E_RNA) where: Base-Base interactions energy: -40.994 where: short stacking energy: -21.280 Base-Backbone interact. energy: 2.198 local terms energy: -59.785571 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -89.229464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.229464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.229464 (E_RNA) where: Base-Base interactions energy: -35.056 where: short stacking energy: -34.933 Base-Backbone interact. energy: -0.170 local terms energy: -54.003249 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -8.453 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -85.194301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.194301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.194301 (E_RNA) where: Base-Base interactions energy: -31.426 where: short stacking energy: -31.191 Base-Backbone interact. energy: 1.332 local terms energy: -55.100084 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: 1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -303.236903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.236903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.236903 (E_RNA) where: Base-Base interactions energy: -205.160 where: short stacking energy: -93.998 Base-Backbone interact. energy: -0.003 local terms energy: -98.074272 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -13.100 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: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -297.057744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.057744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.057744 (E_RNA) where: Base-Base interactions energy: -206.444 where: short stacking energy: -89.094 Base-Backbone interact. energy: 0.361 local terms energy: -90.975059 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -280.907968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.907968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.907968 (E_RNA) where: Base-Base interactions energy: -192.583 where: short stacking energy: -86.616 Base-Backbone interact. energy: -0.307 local terms energy: -88.017337 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -273.138282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.138282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.138282 (E_RNA) where: Base-Base interactions energy: -188.587 where: short stacking energy: -81.922 Base-Backbone interact. energy: -0.091 local terms energy: -84.460585 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -261.567329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.567329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.567329 (E_RNA) where: Base-Base interactions energy: -184.634 where: short stacking energy: -75.487 Base-Backbone interact. energy: 0.004 local terms energy: -76.937735 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -204.163153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.163153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.163153 (E_RNA) where: Base-Base interactions energy: -131.442 where: short stacking energy: -53.988 Base-Backbone interact. energy: -0.702 local terms energy: -72.019203 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -194.537654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.537654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.537654 (E_RNA) where: Base-Base interactions energy: -126.361 where: short stacking energy: -45.937 Base-Backbone interact. energy: -0.049 local terms energy: -68.127751 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -9.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -95.931264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.931264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.931264 (E_RNA) where: Base-Base interactions energy: -39.532 where: short stacking energy: -39.532 Base-Backbone interact. energy: -0.187 local terms energy: -56.212131 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -99.478396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.478396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.478396 (E_RNA) where: Base-Base interactions energy: -50.360 where: short stacking energy: -27.425 Base-Backbone interact. energy: 1.529 local terms energy: -50.647455 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -3.851 tors. eta vs tors. theta energy: 3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -82.927322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.927322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.927322 (E_RNA) where: Base-Base interactions energy: -29.586 where: short stacking energy: -24.524 Base-Backbone interact. energy: -0.183 local terms energy: -53.158526 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -11.808 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -302.715105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.715105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.715105 (E_RNA) where: Base-Base interactions energy: -202.951 where: short stacking energy: -92.161 Base-Backbone interact. energy: -0.000 local terms energy: -99.764106 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -302.036026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.036026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.036026 (E_RNA) where: Base-Base interactions energy: -207.791 where: short stacking energy: -93.464 Base-Backbone interact. energy: -0.003 local terms energy: -94.242106 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -295.892400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.892400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.892400 (E_RNA) where: Base-Base interactions energy: -207.867 where: short stacking energy: -88.683 Base-Backbone interact. energy: -0.648 local terms energy: -87.377118 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -25.327 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: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -287.348470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.348470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.348470 (E_RNA) where: Base-Base interactions energy: -193.096 where: short stacking energy: -78.536 Base-Backbone interact. energy: 1.380 local terms energy: -95.633277 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -269.385786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.385786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.385786 (E_RNA) where: Base-Base interactions energy: -189.220 where: short stacking energy: -82.536 Base-Backbone interact. energy: 0.786 local terms energy: -80.952099 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -9.481 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -205.085288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.085288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.085288 (E_RNA) where: Base-Base interactions energy: -134.033 where: short stacking energy: -68.726 Base-Backbone interact. energy: -0.002 local terms energy: -71.050051 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -8.803 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -22.319 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: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -205.338741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.338741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.338741 (E_RNA) where: Base-Base interactions energy: -140.472 where: short stacking energy: -52.568 Base-Backbone interact. energy: -0.373 local terms energy: -64.493880 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -4.418 tors. eta vs tors. theta energy: -8.866 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: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -108.024102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.024102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.024102 (E_RNA) where: Base-Base interactions energy: -45.552 where: short stacking energy: -37.862 Base-Backbone interact. energy: -0.028 local terms energy: -62.444105 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -0.295 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: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -86.252720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.252720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.252720 (E_RNA) where: Base-Base interactions energy: -43.034 where: short stacking energy: -25.580 Base-Backbone interact. energy: -0.005 local terms energy: -43.213456 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -8.817 flat angles P-C4'-P energy: -4.126 tors. eta vs tors. theta energy: -2.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -90.325397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.325397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.325397 (E_RNA) where: Base-Base interactions energy: -27.483 where: short stacking energy: -16.303 Base-Backbone interact. energy: -0.036 local terms energy: -62.806204 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: 0.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -295.482573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.482573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.482573 (E_RNA) where: Base-Base interactions energy: -201.420 where: short stacking energy: -92.501 Base-Backbone interact. energy: -0.131 local terms energy: -93.931689 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -27.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -297.589749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.589749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.589749 (E_RNA) where: Base-Base interactions energy: -204.191 where: short stacking energy: -84.026 Base-Backbone interact. energy: -0.080 local terms energy: -93.318650 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -287.368276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.368276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.368276 (E_RNA) where: Base-Base interactions energy: -190.194 where: short stacking energy: -89.520 Base-Backbone interact. energy: -1.067 local terms energy: -96.107884 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -28.756 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: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -274.899277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.899277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.899277 (E_RNA) where: Base-Base interactions energy: -196.394 where: short stacking energy: -84.513 Base-Backbone interact. energy: -0.050 local terms energy: -78.455981 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -276.343431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.343431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.343431 (E_RNA) where: Base-Base interactions energy: -186.861 where: short stacking energy: -81.277 Base-Backbone interact. energy: -0.318 local terms energy: -89.163790 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -212.127107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.127107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.127107 (E_RNA) where: Base-Base interactions energy: -135.876 where: short stacking energy: -66.003 Base-Backbone interact. energy: -0.005 local terms energy: -76.246072 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -208.035641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.035641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.035641 (E_RNA) where: Base-Base interactions energy: -133.536 where: short stacking energy: -59.120 Base-Backbone interact. energy: -0.009 local terms energy: -74.490079 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -16.558 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: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -89.552651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.552651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.552651 (E_RNA) where: Base-Base interactions energy: -31.972 where: short stacking energy: -31.629 Base-Backbone interact. energy: -0.253 local terms energy: -57.327485 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -108.482640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.482640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.482640 (E_RNA) where: Base-Base interactions energy: -45.997 where: short stacking energy: -39.707 Base-Backbone interact. energy: -0.029 local terms energy: -62.456586 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -101.921138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.921138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.921138 (E_RNA) where: Base-Base interactions energy: -39.054 where: short stacking energy: -36.895 Base-Backbone interact. energy: 0.788 local terms energy: -63.655278 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -5.251 tors. eta vs tors. theta energy: -6.043 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: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -307.610202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.610202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.610202 (E_RNA) where: Base-Base interactions energy: -212.171 where: short stacking energy: -88.693 Base-Backbone interact. energy: -0.045 local terms energy: -95.394083 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -25.169 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: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -293.773631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.773631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.773631 (E_RNA) where: Base-Base interactions energy: -201.926 where: short stacking energy: -89.533 Base-Backbone interact. energy: -0.008 local terms energy: -91.839940 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -280.475496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.475496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.475496 (E_RNA) where: Base-Base interactions energy: -184.051 where: short stacking energy: -81.910 Base-Backbone interact. energy: -0.002 local terms energy: -96.422709 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -26.884 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: 376 Temperature: 1.050000 Total energy: -268.232549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.232549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.232549 (E_RNA) where: Base-Base interactions energy: -190.254 where: short stacking energy: -75.585 Base-Backbone interact. energy: 0.106 local terms energy: -78.084602 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -278.856161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.856161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.856161 (E_RNA) where: Base-Base interactions energy: -190.945 where: short stacking energy: -83.910 Base-Backbone interact. energy: -0.109 local terms energy: -87.802366 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -211.607505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.607505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.607505 (E_RNA) where: Base-Base interactions energy: -141.123 where: short stacking energy: -69.700 Base-Backbone interact. energy: -0.916 local terms energy: -69.568522 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -189.277833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.277833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.277833 (E_RNA) where: Base-Base interactions energy: -121.304 where: short stacking energy: -52.566 Base-Backbone interact. energy: -0.179 local terms energy: -67.795215 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -8.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -104.519827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.519827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.519827 (E_RNA) where: Base-Base interactions energy: -48.853 where: short stacking energy: -34.976 Base-Backbone interact. energy: -0.676 local terms energy: -54.991041 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: 5.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -94.402551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.402551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.402551 (E_RNA) where: Base-Base interactions energy: -40.300 where: short stacking energy: -39.041 Base-Backbone interact. energy: 0.752 local terms energy: -54.855076 where: bonds (distance) C4'-P energy: -9.792 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -6.619 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: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -100.628944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.628944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.628944 (E_RNA) where: Base-Base interactions energy: -52.583 where: short stacking energy: -48.003 Base-Backbone interact. energy: 0.085 local terms energy: -48.130908 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -10.919 flat angles C4'-P-C4' energy: -10.368 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -297.246573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.246573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.246573 (E_RNA) where: Base-Base interactions energy: -206.147 where: short stacking energy: -83.921 Base-Backbone interact. energy: -0.118 local terms energy: -90.980734 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -299.997368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.997368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.997368 (E_RNA) where: Base-Base interactions energy: -211.412 where: short stacking energy: -83.923 Base-Backbone interact. energy: -0.268 local terms energy: -88.317139 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -289.474815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.474815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.474815 (E_RNA) where: Base-Base interactions energy: -198.671 where: short stacking energy: -81.284 Base-Backbone interact. energy: -0.125 local terms energy: -90.678484 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -25.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -277.601700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.601700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.601700 (E_RNA) where: Base-Base interactions energy: -197.833 where: short stacking energy: -70.603 Base-Backbone interact. energy: -0.171 local terms energy: -79.597761 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -273.228686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.228686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.228686 (E_RNA) where: Base-Base interactions energy: -185.371 where: short stacking energy: -86.340 Base-Backbone interact. energy: -0.001 local terms energy: -87.856614 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -202.132628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.132628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.132628 (E_RNA) where: Base-Base interactions energy: -131.385 where: short stacking energy: -58.730 Base-Backbone interact. energy: -1.103 local terms energy: -69.644917 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: -13.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -188.949508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.949508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.949508 (E_RNA) where: Base-Base interactions energy: -124.417 where: short stacking energy: -54.272 Base-Backbone interact. energy: -0.163 local terms energy: -64.370139 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -99.540307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.540307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.540307 (E_RNA) where: Base-Base interactions energy: -45.011 where: short stacking energy: -37.175 Base-Backbone interact. energy: -0.314 local terms energy: -54.215312 where: bonds (distance) C4'-P energy: -11.020 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -12.063 flat angles P-C4'-P energy: -2.703 tors. eta vs tors. theta energy: -8.257 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: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -141.255311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.255311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.255311 (E_RNA) where: Base-Base interactions energy: -85.548 where: short stacking energy: -41.346 Base-Backbone interact. energy: -0.120 local terms energy: -55.587755 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -2.534 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -88.524735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.524735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.524735 (E_RNA) where: Base-Base interactions energy: -32.996 where: short stacking energy: -32.996 Base-Backbone interact. energy: -0.205 local terms energy: -55.322990 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -0.075 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: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -299.489095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.489095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.489095 (E_RNA) where: Base-Base interactions energy: -200.677 where: short stacking energy: -93.448 Base-Backbone interact. energy: 0.381 local terms energy: -99.192911 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -28.878 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: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -298.922234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.922234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.922234 (E_RNA) where: Base-Base interactions energy: -210.708 where: short stacking energy: -92.792 Base-Backbone interact. energy: -0.002 local terms energy: -88.212301 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -276.512432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.512432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.512432 (E_RNA) where: Base-Base interactions energy: -193.912 where: short stacking energy: -76.144 Base-Backbone interact. energy: -0.105 local terms energy: -82.494599 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -273.903947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.903947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.903947 (E_RNA) where: Base-Base interactions energy: -186.746 where: short stacking energy: -79.448 Base-Backbone interact. energy: -0.431 local terms energy: -86.727584 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -22.192 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: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -273.202770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.202770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.202770 (E_RNA) where: Base-Base interactions energy: -184.159 where: short stacking energy: -82.066 Base-Backbone interact. energy: -0.152 local terms energy: -88.892626 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -204.348084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.348084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.348084 (E_RNA) where: Base-Base interactions energy: -133.427 where: short stacking energy: -64.699 Base-Backbone interact. energy: 0.215 local terms energy: -71.136043 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -13.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -195.309616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.309616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.309616 (E_RNA) where: Base-Base interactions energy: -126.464 where: short stacking energy: -55.240 Base-Backbone interact. energy: -0.129 local terms energy: -68.716597 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -6.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -111.248557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.248557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.248557 (E_RNA) where: Base-Base interactions energy: -39.240 where: short stacking energy: -35.038 Base-Backbone interact. energy: -0.451 local terms energy: -71.556961 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -97.516188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.516188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.516188 (E_RNA) where: Base-Base interactions energy: -38.060 where: short stacking energy: -34.652 Base-Backbone interact. energy: 0.431 local terms energy: -59.887115 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -8.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -89.865222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.865222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.865222 (E_RNA) where: Base-Base interactions energy: -33.609 where: short stacking energy: -18.526 Base-Backbone interact. energy: -0.746 local terms energy: -55.510443 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: 1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -301.354770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.354770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.354770 (E_RNA) where: Base-Base interactions energy: -204.129 where: short stacking energy: -94.725 Base-Backbone interact. energy: -0.042 local terms energy: -97.184158 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -25.257 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: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -292.040444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.040444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.040444 (E_RNA) where: Base-Base interactions energy: -204.811 where: short stacking energy: -88.830 Base-Backbone interact. energy: -0.002 local terms energy: -87.227489 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -291.643818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.643818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.643818 (E_RNA) where: Base-Base interactions energy: -200.873 where: short stacking energy: -83.228 Base-Backbone interact. energy: -0.001 local terms energy: -90.769717 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -25.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -294.218650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.218650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.218650 (E_RNA) where: Base-Base interactions energy: -201.545 where: short stacking energy: -90.062 Base-Backbone interact. energy: -0.394 local terms energy: -92.279580 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -252.164681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.164681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.164681 (E_RNA) where: Base-Base interactions energy: -174.161 where: short stacking energy: -70.714 Base-Backbone interact. energy: -0.179 local terms energy: -77.824302 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -221.591844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.591844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.591844 (E_RNA) where: Base-Base interactions energy: -143.069 where: short stacking energy: -68.235 Base-Backbone interact. energy: -0.651 local terms energy: -77.872160 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -13.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -162.037397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.037397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.037397 (E_RNA) where: Base-Base interactions energy: -96.411 where: short stacking energy: -48.558 Base-Backbone interact. energy: -0.557 local terms energy: -65.069615 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -5.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -119.423330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.423330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.423330 (E_RNA) where: Base-Base interactions energy: -53.397 where: short stacking energy: -32.308 Base-Backbone interact. energy: -0.021 local terms energy: -66.004997 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -95.204049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.204049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.204049 (E_RNA) where: Base-Base interactions energy: -29.866 where: short stacking energy: -22.192 Base-Backbone interact. energy: -1.007 local terms energy: -64.331328 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -95.302664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.302664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.302664 (E_RNA) where: Base-Base interactions energy: -46.029 where: short stacking energy: -36.544 Base-Backbone interact. energy: -0.138 local terms energy: -49.135833 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: 0.614 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: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -296.528040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.528040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.528040 (E_RNA) where: Base-Base interactions energy: -205.280 where: short stacking energy: -83.929 Base-Backbone interact. energy: -0.138 local terms energy: -91.109558 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -23.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -295.416577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.416577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.416577 (E_RNA) where: Base-Base interactions energy: -202.357 where: short stacking energy: -91.200 Base-Backbone interact. energy: -0.001 local terms energy: -93.058387 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -24.749 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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -297.734418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.734418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.734418 (E_RNA) where: Base-Base interactions energy: -210.903 where: short stacking energy: -90.547 Base-Backbone interact. energy: -1.400 local terms energy: -85.431004 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -282.100634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.100634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.100634 (E_RNA) where: Base-Base interactions energy: -192.959 where: short stacking energy: -86.721 Base-Backbone interact. energy: -0.042 local terms energy: -89.099588 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -209.224633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.224633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.224633 (E_RNA) where: Base-Base interactions energy: -144.926 where: short stacking energy: -60.142 Base-Backbone interact. energy: -0.298 local terms energy: -64.000764 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -10.985 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -8.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -229.428443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.428443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.428443 (E_RNA) where: Base-Base interactions energy: -154.986 where: short stacking energy: -75.523 Base-Backbone interact. energy: -0.016 local terms energy: -74.425939 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -8.835 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -16.560 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: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -158.230760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.230760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.230760 (E_RNA) where: Base-Base interactions energy: -92.116 where: short stacking energy: -58.040 Base-Backbone interact. energy: 1.638 local terms energy: -67.752699 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -12.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -101.612988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.612988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.612988 (E_RNA) where: Base-Base interactions energy: -46.654 where: short stacking energy: -41.724 Base-Backbone interact. energy: -0.311 local terms energy: -54.647822 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -2.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -100.388831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.388831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.388831 (E_RNA) where: Base-Base interactions energy: -42.953 where: short stacking energy: -34.618 Base-Backbone interact. energy: -0.031 local terms energy: -57.405042 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -133.077514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.077514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.077514 (E_RNA) where: Base-Base interactions energy: -66.208 where: short stacking energy: -33.342 Base-Backbone interact. energy: -0.073 local terms energy: -66.796861 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -9.113 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: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -298.909708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.909708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.909708 (E_RNA) where: Base-Base interactions energy: -205.850 where: short stacking energy: -85.824 Base-Backbone interact. energy: -0.003 local terms energy: -93.056805 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -297.488871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.488871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.488871 (E_RNA) where: Base-Base interactions energy: -202.803 where: short stacking energy: -90.769 Base-Backbone interact. energy: 0.802 local terms energy: -95.487244 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -286.261912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.261912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.261912 (E_RNA) where: Base-Base interactions energy: -193.880 where: short stacking energy: -84.159 Base-Backbone interact. energy: -0.432 local terms energy: -91.949663 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -262.673694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.673694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.673694 (E_RNA) where: Base-Base interactions energy: -174.763 where: short stacking energy: -64.348 Base-Backbone interact. energy: -0.911 local terms energy: -86.999143 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -227.849323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.849323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.849323 (E_RNA) where: Base-Base interactions energy: -151.597 where: short stacking energy: -58.392 Base-Backbone interact. energy: -0.863 local terms energy: -75.388736 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -8.982 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: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -212.565148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.565148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.565148 (E_RNA) where: Base-Base interactions energy: -139.504 where: short stacking energy: -63.064 Base-Backbone interact. energy: -0.123 local terms energy: -72.938422 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -12.696 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: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -164.267911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.267911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.267911 (E_RNA) where: Base-Base interactions energy: -100.445 where: short stacking energy: -50.648 Base-Backbone interact. energy: -0.393 local terms energy: -63.430404 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -4.135 tors. eta vs tors. theta energy: -7.477 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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -95.753297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.753297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.753297 (E_RNA) where: Base-Base interactions energy: -41.811 where: short stacking energy: -33.157 Base-Backbone interact. energy: -0.350 local terms energy: -53.592160 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -8.597 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -2.704 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: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -98.233126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.233126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.233126 (E_RNA) where: Base-Base interactions energy: -46.752 where: short stacking energy: -36.796 Base-Backbone interact. energy: 1.624 local terms energy: -53.105016 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -1.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -135.390898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.390898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.390898 (E_RNA) where: Base-Base interactions energy: -66.753 where: short stacking energy: -35.937 Base-Backbone interact. energy: -0.238 local terms energy: -68.400674 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -10.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -297.541294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.541294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.541294 (E_RNA) where: Base-Base interactions energy: -201.229 where: short stacking energy: -93.291 Base-Backbone interact. energy: -0.050 local terms energy: -96.262559 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -299.680832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.680832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.680832 (E_RNA) where: Base-Base interactions energy: -203.079 where: short stacking energy: -82.960 Base-Backbone interact. energy: -0.091 local terms energy: -96.510780 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -288.837837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.837837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.837837 (E_RNA) where: Base-Base interactions energy: -197.225 where: short stacking energy: -89.777 Base-Backbone interact. energy: -0.618 local terms energy: -90.994577 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -272.850085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.850085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.850085 (E_RNA) where: Base-Base interactions energy: -179.359 where: short stacking energy: -78.443 Base-Backbone interact. energy: -1.376 local terms energy: -92.115468 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -20.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -231.729146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.729146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.729146 (E_RNA) where: Base-Base interactions energy: -160.124 where: short stacking energy: -73.732 Base-Backbone interact. energy: 0.441 local terms energy: -72.046551 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -14.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -207.302660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.302660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.302660 (E_RNA) where: Base-Base interactions energy: -133.085 where: short stacking energy: -58.559 Base-Backbone interact. energy: -0.240 local terms energy: -73.977379 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -15.873 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: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -159.174052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.174052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.174052 (E_RNA) where: Base-Base interactions energy: -99.242 where: short stacking energy: -44.793 Base-Backbone interact. energy: 0.656 local terms energy: -60.587924 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -5.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -99.971311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.971311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.971311 (E_RNA) where: Base-Base interactions energy: -43.998 where: short stacking energy: -38.776 Base-Backbone interact. energy: -0.305 local terms energy: -55.668675 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: 0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -94.794946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.794946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.794946 (E_RNA) where: Base-Base interactions energy: -39.995 where: short stacking energy: -39.747 Base-Backbone interact. energy: -0.191 local terms energy: -54.609250 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -10.865 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -12.643 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: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -98.886630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.886630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.886630 (E_RNA) where: Base-Base interactions energy: -41.157 where: short stacking energy: -41.157 Base-Backbone interact. energy: -0.106 local terms energy: -57.623599 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -300.574835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.574835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.574835 (E_RNA) where: Base-Base interactions energy: -204.360 where: short stacking energy: -95.349 Base-Backbone interact. energy: -0.099 local terms energy: -96.116022 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -25.619 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: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -294.582870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.582870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.582870 (E_RNA) where: Base-Base interactions energy: -210.836 where: short stacking energy: -89.914 Base-Backbone interact. energy: -0.015 local terms energy: -83.731870 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -294.725639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.725639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.725639 (E_RNA) where: Base-Base interactions energy: -202.291 where: short stacking energy: -91.999 Base-Backbone interact. energy: -0.201 local terms energy: -92.233675 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -255.835499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.835499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.835499 (E_RNA) where: Base-Base interactions energy: -179.577 where: short stacking energy: -70.872 Base-Backbone interact. energy: -0.078 local terms energy: -76.180275 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -9.719 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -284.937867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.937867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.937867 (E_RNA) where: Base-Base interactions energy: -194.477 where: short stacking energy: -87.057 Base-Backbone interact. energy: -0.102 local terms energy: -90.359263 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -23.109 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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -220.879331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.879331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.879331 (E_RNA) where: Base-Base interactions energy: -142.129 where: short stacking energy: -64.008 Base-Backbone interact. energy: -0.040 local terms energy: -78.710558 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -157.437826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.437826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.437826 (E_RNA) where: Base-Base interactions energy: -91.178 where: short stacking energy: -53.502 Base-Backbone interact. energy: -0.344 local terms energy: -65.915479 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -8.133 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: 383 Temperature: 1.250000 Total energy: -95.855152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.855152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.855152 (E_RNA) where: Base-Base interactions energy: -35.314 where: short stacking energy: -34.507 Base-Backbone interact. energy: 0.250 local terms energy: -60.790668 where: bonds (distance) C4'-P energy: -8.223 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -94.439185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.439185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.439185 (E_RNA) where: Base-Base interactions energy: -38.322 where: short stacking energy: -32.441 Base-Backbone interact. energy: -0.391 local terms energy: -55.725987 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -0.754 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: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -91.816362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.816362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.816362 (E_RNA) where: Base-Base interactions energy: -34.064 where: short stacking energy: -34.064 Base-Backbone interact. energy: 0.233 local terms energy: -57.985271 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: 0.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -299.782653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.782653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.782653 (E_RNA) where: Base-Base interactions energy: -203.823 where: short stacking energy: -87.064 Base-Backbone interact. energy: -0.001 local terms energy: -95.959338 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -25.318 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: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -300.473830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.473830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.473830 (E_RNA) where: Base-Base interactions energy: -202.241 where: short stacking energy: -92.081 Base-Backbone interact. energy: -0.035 local terms energy: -98.198658 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -297.098246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.098246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.098246 (E_RNA) where: Base-Base interactions energy: -199.771 where: short stacking energy: -94.635 Base-Backbone interact. energy: -0.014 local terms energy: -97.313912 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -12.230 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -250.902065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.902065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.902065 (E_RNA) where: Base-Base interactions energy: -164.042 where: short stacking energy: -72.774 Base-Backbone interact. energy: -1.373 local terms energy: -85.487061 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -22.406 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: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -280.677523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.677523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.677523 (E_RNA) where: Base-Base interactions energy: -200.514 where: short stacking energy: -81.555 Base-Backbone interact. energy: -0.003 local terms energy: -80.160224 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -10.463 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: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -206.276178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.276178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.276178 (E_RNA) where: Base-Base interactions energy: -138.763 where: short stacking energy: -59.039 Base-Backbone interact. energy: -0.244 local terms energy: -67.269166 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -140.351614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.351614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.351614 (E_RNA) where: Base-Base interactions energy: -83.349 where: short stacking energy: -43.440 Base-Backbone interact. energy: -1.339 local terms energy: -55.663323 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -10.930 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -4.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -95.662553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.662553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.662553 (E_RNA) where: Base-Base interactions energy: -36.039 where: short stacking energy: -32.123 Base-Backbone interact. energy: -0.695 local terms energy: -58.928187 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -103.512189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.512189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.512189 (E_RNA) where: Base-Base interactions energy: -44.600 where: short stacking energy: -38.648 Base-Backbone interact. energy: -0.249 local terms energy: -58.663028 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -10.686 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -4.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -85.003413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.003413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.003413 (E_RNA) where: Base-Base interactions energy: -27.603 where: short stacking energy: -27.213 Base-Backbone interact. energy: -0.295 local terms energy: -57.105895 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -302.234616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.234616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.234616 (E_RNA) where: Base-Base interactions energy: -206.802 where: short stacking energy: -91.547 Base-Backbone interact. energy: -0.007 local terms energy: -95.426298 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -297.588575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.588575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.588575 (E_RNA) where: Base-Base interactions energy: -201.603 where: short stacking energy: -94.149 Base-Backbone interact. energy: -0.043 local terms energy: -95.942295 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -280.892215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.892215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.892215 (E_RNA) where: Base-Base interactions energy: -189.404 where: short stacking energy: -90.118 Base-Backbone interact. energy: -0.303 local terms energy: -91.185407 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -287.610796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.610796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.610796 (E_RNA) where: Base-Base interactions energy: -201.606 where: short stacking energy: -83.314 Base-Backbone interact. energy: 2.111 local terms energy: -88.116287 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -243.630415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.630415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.630415 (E_RNA) where: Base-Base interactions energy: -165.728 where: short stacking energy: -61.218 Base-Backbone interact. energy: -1.184 local terms energy: -76.719036 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -213.938015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.938015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.938015 (E_RNA) where: Base-Base interactions energy: -145.532 where: short stacking energy: -57.222 Base-Backbone interact. energy: -0.267 local terms energy: -68.138866 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -11.468 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: 385 Temperature: 1.200000 Total energy: -143.070687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.070687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.070687 (E_RNA) where: Base-Base interactions energy: -77.010 where: short stacking energy: -32.746 Base-Backbone interact. energy: 1.510 local terms energy: -67.570845 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -10.501 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: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -99.027024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.027024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.027024 (E_RNA) where: Base-Base interactions energy: -40.894 where: short stacking energy: -40.894 Base-Backbone interact. energy: 3.878 local terms energy: -62.011599 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -85.288755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.288755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.288755 (E_RNA) where: Base-Base interactions energy: -31.990 where: short stacking energy: -21.833 Base-Backbone interact. energy: -0.263 local terms energy: -53.035379 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: 4.256 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: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -90.338952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.338952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.338952 (E_RNA) where: Base-Base interactions energy: -28.446 where: short stacking energy: -28.446 Base-Backbone interact. energy: -0.032 local terms energy: -61.860864 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -291.959256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.959256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.959256 (E_RNA) where: Base-Base interactions energy: -200.282 where: short stacking energy: -90.325 Base-Backbone interact. energy: -0.000 local terms energy: -91.677399 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -290.690187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.690187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.690187 (E_RNA) where: Base-Base interactions energy: -197.192 where: short stacking energy: -89.942 Base-Backbone interact. energy: -0.000 local terms energy: -93.497741 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -291.262236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.262236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.262236 (E_RNA) where: Base-Base interactions energy: -210.717 where: short stacking energy: -85.956 Base-Backbone interact. energy: -0.098 local terms energy: -80.446662 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -277.588241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.588241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.588241 (E_RNA) where: Base-Base interactions energy: -197.720 where: short stacking energy: -86.788 Base-Backbone interact. energy: -0.695 local terms energy: -79.173271 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -275.442072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.442072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.442072 (E_RNA) where: Base-Base interactions energy: -183.904 where: short stacking energy: -83.034 Base-Backbone interact. energy: -0.162 local terms energy: -91.376342 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -14.979 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: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -207.534245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.534245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.534245 (E_RNA) where: Base-Base interactions energy: -143.825 where: short stacking energy: -58.739 Base-Backbone interact. energy: -0.264 local terms energy: -63.445295 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -11.476 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -10.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -173.353014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.353014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.353014 (E_RNA) where: Base-Base interactions energy: -100.198 where: short stacking energy: -65.697 Base-Backbone interact. energy: 0.635 local terms energy: -73.789174 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -108.902450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.902450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.902450 (E_RNA) where: Base-Base interactions energy: -38.733 where: short stacking energy: -28.841 Base-Backbone interact. energy: -0.548 local terms energy: -69.621210 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -7.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -92.113224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.113224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.113224 (E_RNA) where: Base-Base interactions energy: -47.305 where: short stacking energy: -37.905 Base-Backbone interact. energy: 0.021 local terms energy: -44.829603 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: 1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -87.900892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.900892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.900892 (E_RNA) where: Base-Base interactions energy: -35.355 where: short stacking energy: -25.647 Base-Backbone interact. energy: -0.188 local terms energy: -52.357876 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: 0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -297.455675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.455675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.455675 (E_RNA) where: Base-Base interactions energy: -202.003 where: short stacking energy: -90.597 Base-Backbone interact. energy: -0.676 local terms energy: -94.776385 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -296.936025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.936025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.936025 (E_RNA) where: Base-Base interactions energy: -203.746 where: short stacking energy: -92.565 Base-Backbone interact. energy: -0.411 local terms energy: -92.778408 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -288.714835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.714835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.714835 (E_RNA) where: Base-Base interactions energy: -195.049 where: short stacking energy: -79.130 Base-Backbone interact. energy: -0.291 local terms energy: -93.374577 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -24.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -274.774959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.774959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.774959 (E_RNA) where: Base-Base interactions energy: -188.946 where: short stacking energy: -78.975 Base-Backbone interact. energy: -0.002 local terms energy: -85.826668 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -275.246222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.246222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.246222 (E_RNA) where: Base-Base interactions energy: -191.302 where: short stacking energy: -85.567 Base-Backbone interact. energy: -0.253 local terms energy: -83.690988 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -212.938862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.938862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.938862 (E_RNA) where: Base-Base interactions energy: -136.775 where: short stacking energy: -60.017 Base-Backbone interact. energy: -0.087 local terms energy: -76.076856 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -183.824749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.824749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.824749 (E_RNA) where: Base-Base interactions energy: -113.683 where: short stacking energy: -57.003 Base-Backbone interact. energy: -0.105 local terms energy: -70.036792 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -11.745 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -11.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -105.791595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.791595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.791595 (E_RNA) where: Base-Base interactions energy: -40.626 where: short stacking energy: -27.687 Base-Backbone interact. energy: -0.467 local terms energy: -64.698345 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -0.180 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: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -92.865386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.865386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.865386 (E_RNA) where: Base-Base interactions energy: -45.568 where: short stacking energy: -38.305 Base-Backbone interact. energy: -0.088 local terms energy: -47.209672 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: 0.422 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: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -91.281655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.281655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.281655 (E_RNA) where: Base-Base interactions energy: -31.853 where: short stacking energy: -31.853 Base-Backbone interact. energy: -0.347 local terms energy: -59.081999 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -2.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -297.681605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.681605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.681605 (E_RNA) where: Base-Base interactions energy: -200.808 where: short stacking energy: -87.681 Base-Backbone interact. energy: -0.119 local terms energy: -96.754935 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -26.961 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: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -296.616162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.616162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.616162 (E_RNA) where: Base-Base interactions energy: -196.904 where: short stacking energy: -93.677 Base-Backbone interact. energy: -0.177 local terms energy: -99.535788 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -293.592492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.592492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.592492 (E_RNA) where: Base-Base interactions energy: -202.784 where: short stacking energy: -87.029 Base-Backbone interact. energy: -0.005 local terms energy: -90.804228 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -26.175 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: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -285.769486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.769486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.769486 (E_RNA) where: Base-Base interactions energy: -193.639 where: short stacking energy: -78.071 Base-Backbone interact. energy: -0.004 local terms energy: -92.126436 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -282.401407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.401407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.401407 (E_RNA) where: Base-Base interactions energy: -189.128 where: short stacking energy: -83.540 Base-Backbone interact. energy: -0.266 local terms energy: -93.007715 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -224.363464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.363464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.363464 (E_RNA) where: Base-Base interactions energy: -146.427 where: short stacking energy: -62.671 Base-Backbone interact. energy: -0.080 local terms energy: -77.857006 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -14.475 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: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -207.994753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.994753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.994753 (E_RNA) where: Base-Base interactions energy: -132.311 where: short stacking energy: -65.721 Base-Backbone interact. energy: -0.249 local terms energy: -75.435298 where: bonds (distance) C4'-P energy: -9.323 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -17.263 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: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -102.126909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.126909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.126909 (E_RNA) where: Base-Base interactions energy: -37.161 where: short stacking energy: -26.595 Base-Backbone interact. energy: -0.193 local terms energy: -64.773131 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -91.421800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.421800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.421800 (E_RNA) where: Base-Base interactions energy: -41.761 where: short stacking energy: -41.440 Base-Backbone interact. energy: -0.355 local terms energy: -49.305716 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: 1.842 tors. eta vs tors. theta energy: -5.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -90.844151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.844151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.844151 (E_RNA) where: Base-Base interactions energy: -38.555 where: short stacking energy: -24.673 Base-Backbone interact. energy: -0.511 local terms energy: -51.778212 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -1.958 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: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -297.277467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.277467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.277467 (E_RNA) where: Base-Base interactions energy: -203.423 where: short stacking energy: -93.548 Base-Backbone interact. energy: -0.007 local terms energy: -93.848204 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -296.589239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.589239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.589239 (E_RNA) where: Base-Base interactions energy: -206.108 where: short stacking energy: -88.574 Base-Backbone interact. energy: -0.034 local terms energy: -90.447267 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -21.785 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: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -290.637304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.637304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.637304 (E_RNA) where: Base-Base interactions energy: -195.197 where: short stacking energy: -90.736 Base-Backbone interact. energy: -0.001 local terms energy: -95.439747 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -304.028235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.028235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.028235 (E_RNA) where: Base-Base interactions energy: -204.635 where: short stacking energy: -87.268 Base-Backbone interact. energy: -0.145 local terms energy: -99.248681 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -26.085 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: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -262.554613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.554613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.554613 (E_RNA) where: Base-Base interactions energy: -185.266 where: short stacking energy: -77.720 Base-Backbone interact. energy: -0.091 local terms energy: -77.197732 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -18.210 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: 389 Temperature: 1.150000 Total energy: -210.515696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.515696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.515696 (E_RNA) where: Base-Base interactions energy: -142.809 where: short stacking energy: -63.100 Base-Backbone interact. energy: -0.118 local terms energy: -67.589148 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -12.138 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: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -202.082670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.082670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.082670 (E_RNA) where: Base-Base interactions energy: -122.656 where: short stacking energy: -55.435 Base-Backbone interact. energy: -0.111 local terms energy: -79.316370 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -17.876 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: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -96.283273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.283273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.283273 (E_RNA) where: Base-Base interactions energy: -37.215 where: short stacking energy: -31.922 Base-Backbone interact. energy: -0.044 local terms energy: -59.023469 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -102.454697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.454697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.454697 (E_RNA) where: Base-Base interactions energy: -43.532 where: short stacking energy: -30.016 Base-Backbone interact. energy: -0.538 local terms energy: -58.384883 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -2.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -88.864781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.864781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.864781 (E_RNA) where: Base-Base interactions energy: -35.781 where: short stacking energy: -29.808 Base-Backbone interact. energy: -0.067 local terms energy: -53.016747 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: -1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -296.488867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.488867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.488867 (E_RNA) where: Base-Base interactions energy: -201.297 where: short stacking energy: -93.328 Base-Backbone interact. energy: -0.041 local terms energy: -95.151281 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -26.321 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: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -303.232979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.232979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.232979 (E_RNA) where: Base-Base interactions energy: -213.432 where: short stacking energy: -85.751 Base-Backbone interact. energy: 0.666 local terms energy: -90.466731 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -297.639681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.639681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.639681 (E_RNA) where: Base-Base interactions energy: -206.555 where: short stacking energy: -87.132 Base-Backbone interact. energy: -0.014 local terms energy: -91.071195 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -284.761980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.761980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.761980 (E_RNA) where: Base-Base interactions energy: -189.537 where: short stacking energy: -81.858 Base-Backbone interact. energy: 0.872 local terms energy: -96.097924 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -14.830 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: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -248.820152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.820152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.820152 (E_RNA) where: Base-Base interactions energy: -171.916 where: short stacking energy: -78.237 Base-Backbone interact. energy: -0.009 local terms energy: -76.894981 where: bonds (distance) C4'-P energy: -7.105 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -215.869639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.869639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.869639 (E_RNA) where: Base-Base interactions energy: -148.629 where: short stacking energy: -60.714 Base-Backbone interact. energy: -0.290 local terms energy: -66.950661 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -209.175866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.175866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.175866 (E_RNA) where: Base-Base interactions energy: -136.719 where: short stacking energy: -59.999 Base-Backbone interact. energy: -0.324 local terms energy: -72.133417 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -12.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -99.850835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.850835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.850835 (E_RNA) where: Base-Base interactions energy: -38.544 where: short stacking energy: -36.264 Base-Backbone interact. energy: 0.945 local terms energy: -62.251493 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -99.259956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.259956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.259956 (E_RNA) where: Base-Base interactions energy: -38.476 where: short stacking energy: -33.394 Base-Backbone interact. energy: -0.641 local terms energy: -60.142649 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -103.419366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.419366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.419366 (E_RNA) where: Base-Base interactions energy: -49.294 where: short stacking energy: -45.683 Base-Backbone interact. energy: -0.530 local terms energy: -53.595495 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -4.991 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: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -301.119225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.119225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.119225 (E_RNA) where: Base-Base interactions energy: -205.572 where: short stacking energy: -93.788 Base-Backbone interact. energy: -0.342 local terms energy: -95.204861 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -27.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -291.067979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.067979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.067979 (E_RNA) where: Base-Base interactions energy: -197.884 where: short stacking energy: -83.223 Base-Backbone interact. energy: -0.464 local terms energy: -92.719596 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -288.920478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.920478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.920478 (E_RNA) where: Base-Base interactions energy: -202.376 where: short stacking energy: -83.397 Base-Backbone interact. energy: -0.001 local terms energy: -86.542592 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -287.686166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.686166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.686166 (E_RNA) where: Base-Base interactions energy: -196.099 where: short stacking energy: -90.316 Base-Backbone interact. energy: -0.025 local terms energy: -91.562227 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -24.337 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: 391 Temperature: 1.100000 Total energy: -250.312808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.312808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.312808 (E_RNA) where: Base-Base interactions energy: -168.344 where: short stacking energy: -69.210 Base-Backbone interact. energy: -0.048 local terms energy: -81.920648 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -20.068 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: 391 Temperature: 1.150000 Total energy: -209.577536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.577536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.577536 (E_RNA) where: Base-Base interactions energy: -141.066 where: short stacking energy: -65.310 Base-Backbone interact. energy: -0.079 local terms energy: -68.432280 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -213.819589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.819589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.819589 (E_RNA) where: Base-Base interactions energy: -145.686 where: short stacking energy: -66.788 Base-Backbone interact. energy: -0.239 local terms energy: -67.894919 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -98.291594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.291594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.291594 (E_RNA) where: Base-Base interactions energy: -40.850 where: short stacking energy: -37.559 Base-Backbone interact. energy: -0.036 local terms energy: -57.405688 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -10.370 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -7.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -91.425582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.425582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.425582 (E_RNA) where: Base-Base interactions energy: -35.416 where: short stacking energy: -27.710 Base-Backbone interact. energy: -0.055 local terms energy: -55.955032 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: 0.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -92.837276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.837276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.837276 (E_RNA) where: Base-Base interactions energy: -48.371 where: short stacking energy: -36.248 Base-Backbone interact. energy: -0.444 local terms energy: -44.021565 where: bonds (distance) C4'-P energy: -11.190 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -6.166 flat angles P-C4'-P energy: -1.914 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -302.677460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.677460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.677460 (E_RNA) where: Base-Base interactions energy: -205.276 where: short stacking energy: -96.016 Base-Backbone interact. energy: -0.012 local terms energy: -97.389351 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -290.163688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.163688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.163688 (E_RNA) where: Base-Base interactions energy: -185.956 where: short stacking energy: -85.646 Base-Backbone interact. energy: -0.011 local terms energy: -104.196697 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -29.794 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: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -287.136423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.136423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.136423 (E_RNA) where: Base-Base interactions energy: -191.798 where: short stacking energy: -84.259 Base-Backbone interact. energy: -0.001 local terms energy: -95.337729 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -282.044645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.044645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.044645 (E_RNA) where: Base-Base interactions energy: -184.047 where: short stacking energy: -83.439 Base-Backbone interact. energy: -1.059 local terms energy: -96.938604 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -228.239488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.239488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.239488 (E_RNA) where: Base-Base interactions energy: -148.563 where: short stacking energy: -65.454 Base-Backbone interact. energy: -0.151 local terms energy: -79.525649 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -215.531889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.531889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.531889 (E_RNA) where: Base-Base interactions energy: -140.795 where: short stacking energy: -71.845 Base-Backbone interact. energy: -0.631 local terms energy: -74.106077 where: bonds (distance) C4'-P energy: -10.487 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -17.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -192.092742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.092742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.092742 (E_RNA) where: Base-Base interactions energy: -129.836 where: short stacking energy: -58.063 Base-Backbone interact. energy: -0.909 local terms energy: -61.346829 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -10.951 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -100.611680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.611680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.611680 (E_RNA) where: Base-Base interactions energy: -49.780 where: short stacking energy: -27.683 Base-Backbone interact. energy: -0.395 local terms energy: -50.435913 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: 1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -90.918357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.918357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.918357 (E_RNA) where: Base-Base interactions energy: -43.716 where: short stacking energy: -42.744 Base-Backbone interact. energy: -0.335 local terms energy: -46.867084 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -11.702 flat angles C4'-P-C4' energy: -9.577 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -100.302632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.302632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.302632 (E_RNA) where: Base-Base interactions energy: -46.924 where: short stacking energy: -34.701 Base-Backbone interact. energy: -0.026 local terms energy: -53.353070 where: bonds (distance) C4'-P energy: -9.696 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -300.237901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.237901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.237901 (E_RNA) where: Base-Base interactions energy: -207.003 where: short stacking energy: -95.844 Base-Backbone interact. energy: -0.000 local terms energy: -93.234620 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -25.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -288.869499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.869499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.869499 (E_RNA) where: Base-Base interactions energy: -194.896 where: short stacking energy: -92.888 Base-Backbone interact. energy: -0.006 local terms energy: -93.968028 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -25.398 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: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -292.786351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.786351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.786351 (E_RNA) where: Base-Base interactions energy: -198.688 where: short stacking energy: -92.118 Base-Backbone interact. energy: -0.001 local terms energy: -94.097194 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -276.296898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.296898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.296898 (E_RNA) where: Base-Base interactions energy: -192.573 where: short stacking energy: -78.254 Base-Backbone interact. energy: -0.058 local terms energy: -83.665289 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -237.856942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.856942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.856942 (E_RNA) where: Base-Base interactions energy: -162.819 where: short stacking energy: -82.844 Base-Backbone interact. energy: -0.043 local terms energy: -74.995791 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -17.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -196.904270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.904270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.904270 (E_RNA) where: Base-Base interactions energy: -125.194 where: short stacking energy: -54.610 Base-Backbone interact. energy: -0.110 local terms energy: -71.599494 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -187.116029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.116029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.116029 (E_RNA) where: Base-Base interactions energy: -126.673 where: short stacking energy: -52.393 Base-Backbone interact. energy: 0.216 local terms energy: -60.658449 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -5.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -100.974285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.974285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.974285 (E_RNA) where: Base-Base interactions energy: -43.484 where: short stacking energy: -43.484 Base-Backbone interact. energy: -0.047 local terms energy: -57.443733 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -95.933374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.933374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.933374 (E_RNA) where: Base-Base interactions energy: -36.823 where: short stacking energy: -35.231 Base-Backbone interact. energy: -0.054 local terms energy: -59.055909 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: 0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -95.290445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.290445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.290445 (E_RNA) where: Base-Base interactions energy: -35.774 where: short stacking energy: -19.730 Base-Backbone interact. energy: -0.950 local terms energy: -58.566334 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -11.000 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -294.448497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.448497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.448497 (E_RNA) where: Base-Base interactions energy: -196.572 where: short stacking energy: -87.355 Base-Backbone interact. energy: -0.005 local terms energy: -97.871433 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -295.009791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.009791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.009791 (E_RNA) where: Base-Base interactions energy: -197.787 where: short stacking energy: -87.575 Base-Backbone interact. energy: -0.151 local terms energy: -97.071767 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -291.677449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.677449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.677449 (E_RNA) where: Base-Base interactions energy: -194.675 where: short stacking energy: -88.107 Base-Backbone interact. energy: -0.005 local terms energy: -96.997909 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -279.552719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.552719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.552719 (E_RNA) where: Base-Base interactions energy: -194.498 where: short stacking energy: -84.529 Base-Backbone interact. energy: -0.012 local terms energy: -85.042587 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -209.425481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.425481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.425481 (E_RNA) where: Base-Base interactions energy: -137.513 where: short stacking energy: -58.926 Base-Backbone interact. energy: -0.104 local terms energy: -71.807905 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -13.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -239.996522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.996522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.996522 (E_RNA) where: Base-Base interactions energy: -164.993 where: short stacking energy: -70.355 Base-Backbone interact. energy: -0.015 local terms energy: -74.988305 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -196.708082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.708082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.708082 (E_RNA) where: Base-Base interactions energy: -133.712 where: short stacking energy: -57.205 Base-Backbone interact. energy: -1.128 local terms energy: -61.868211 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -11.373 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -11.838 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: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -95.522703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.522703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.522703 (E_RNA) where: Base-Base interactions energy: -31.135 where: short stacking energy: -22.780 Base-Backbone interact. energy: -0.808 local terms energy: -63.579389 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -4.023 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: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -92.847755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.847755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.847755 (E_RNA) where: Base-Base interactions energy: -46.899 where: short stacking energy: -20.032 Base-Backbone interact. energy: -0.293 local terms energy: -45.656278 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -11.378 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: 1.000 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: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -84.521495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.521495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.521495 (E_RNA) where: Base-Base interactions energy: -30.553 where: short stacking energy: -28.133 Base-Backbone interact. energy: -0.433 local terms energy: -53.535678 where: bonds (distance) C4'-P energy: -10.645 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: 2.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -300.672237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.672237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.672237 (E_RNA) where: Base-Base interactions energy: -197.452 where: short stacking energy: -89.004 Base-Backbone interact. energy: 0.069 local terms energy: -103.288639 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -286.865341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.865341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.865341 (E_RNA) where: Base-Base interactions energy: -190.505 where: short stacking energy: -89.766 Base-Backbone interact. energy: -0.217 local terms energy: -96.143677 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -26.740 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: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -274.833074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.833074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.833074 (E_RNA) where: Base-Base interactions energy: -187.000 where: short stacking energy: -80.782 Base-Backbone interact. energy: -0.451 local terms energy: -87.382526 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -262.599468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.599468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.599468 (E_RNA) where: Base-Base interactions energy: -185.945 where: short stacking energy: -72.484 Base-Backbone interact. energy: -0.574 local terms energy: -76.079976 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -10.688 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -217.784184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.784184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.784184 (E_RNA) where: Base-Base interactions energy: -147.481 where: short stacking energy: -66.899 Base-Backbone interact. energy: -0.063 local terms energy: -70.241061 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -246.337690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.337690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.337690 (E_RNA) where: Base-Base interactions energy: -166.699 where: short stacking energy: -76.081 Base-Backbone interact. energy: -0.008 local terms energy: -79.630713 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -10.249 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -19.012 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: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -220.105494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.105494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.105494 (E_RNA) where: Base-Base interactions energy: -149.346 where: short stacking energy: -66.696 Base-Backbone interact. energy: -0.135 local terms energy: -70.625029 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -16.424 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: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -112.112146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.112146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.112146 (E_RNA) where: Base-Base interactions energy: -48.912 where: short stacking energy: -41.781 Base-Backbone interact. energy: -0.135 local terms energy: -63.065915 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -9.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -90.969972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.969972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.969972 (E_RNA) where: Base-Base interactions energy: -36.477 where: short stacking energy: -28.120 Base-Backbone interact. energy: 1.336 local terms energy: -55.828976 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: 1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -88.408254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.408254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.408254 (E_RNA) where: Base-Base interactions energy: -28.969 where: short stacking energy: -24.533 Base-Backbone interact. energy: -0.047 local terms energy: -59.392618 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -303.971781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.971781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.971781 (E_RNA) where: Base-Base interactions energy: -203.227 where: short stacking energy: -94.769 Base-Backbone interact. energy: -0.201 local terms energy: -100.543820 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -294.023344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.023344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.023344 (E_RNA) where: Base-Base interactions energy: -199.846 where: short stacking energy: -90.209 Base-Backbone interact. energy: -0.417 local terms energy: -93.761269 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -29.227 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: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -295.810353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.810353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.810353 (E_RNA) where: Base-Base interactions energy: -201.674 where: short stacking energy: -91.129 Base-Backbone interact. energy: -0.021 local terms energy: -94.115517 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -240.416054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.416054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.416054 (E_RNA) where: Base-Base interactions energy: -158.207 where: short stacking energy: -60.590 Base-Backbone interact. energy: -0.356 local terms energy: -81.853743 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -239.609627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.609627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.609627 (E_RNA) where: Base-Base interactions energy: -157.947 where: short stacking energy: -68.980 Base-Backbone interact. energy: -0.095 local terms energy: -81.567303 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -21.678 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: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -220.655198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.655198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.655198 (E_RNA) where: Base-Base interactions energy: -144.894 where: short stacking energy: -70.248 Base-Backbone interact. energy: -0.071 local terms energy: -75.689387 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -206.872109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.872109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.872109 (E_RNA) where: Base-Base interactions energy: -143.973 where: short stacking energy: -56.036 Base-Backbone interact. energy: -0.238 local terms energy: -62.661071 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: -12.786 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: 396 Temperature: 1.250000 Total energy: -100.767560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.767560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.767560 (E_RNA) where: Base-Base interactions energy: -37.863 where: short stacking energy: -25.544 Base-Backbone interact. energy: -0.754 local terms energy: -62.150239 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -1.186 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: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -95.352143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.352143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.352143 (E_RNA) where: Base-Base interactions energy: -34.425 where: short stacking energy: -32.010 Base-Backbone interact. energy: -0.182 local terms energy: -60.745005 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -93.228931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.228931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.228931 (E_RNA) where: Base-Base interactions energy: -30.434 where: short stacking energy: -26.256 Base-Backbone interact. energy: -0.153 local terms energy: -62.641567 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -293.553211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.553211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.553211 (E_RNA) where: Base-Base interactions energy: -203.860 where: short stacking energy: -96.913 Base-Backbone interact. energy: -0.057 local terms energy: -89.636270 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -285.982944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.982944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.982944 (E_RNA) where: Base-Base interactions energy: -190.601 where: short stacking energy: -85.944 Base-Backbone interact. energy: -0.041 local terms energy: -95.340823 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -288.938556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.938556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.938556 (E_RNA) where: Base-Base interactions energy: -198.164 where: short stacking energy: -93.647 Base-Backbone interact. energy: -0.003 local terms energy: -90.771574 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -248.611171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.611171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.611171 (E_RNA) where: Base-Base interactions energy: -161.889 where: short stacking energy: -69.166 Base-Backbone interact. energy: 0.241 local terms energy: -86.963324 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -19.330 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: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -239.860706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.860706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.860706 (E_RNA) where: Base-Base interactions energy: -153.907 where: short stacking energy: -77.039 Base-Backbone interact. energy: 0.043 local terms energy: -85.996567 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -20.704 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: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -216.436290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.436290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.436290 (E_RNA) where: Base-Base interactions energy: -140.205 where: short stacking energy: -65.377 Base-Backbone interact. energy: 1.866 local terms energy: -78.097008 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -194.114585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.114585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.114585 (E_RNA) where: Base-Base interactions energy: -123.376 where: short stacking energy: -51.959 Base-Backbone interact. energy: -0.281 local terms energy: -70.456876 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -8.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -97.224634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.224634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.224634 (E_RNA) where: Base-Base interactions energy: -33.121 where: short stacking energy: -33.121 Base-Backbone interact. energy: -0.087 local terms energy: -64.017152 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: -4.156 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: 397 Temperature: 1.300000 Total energy: -92.553966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.553966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.553966 (E_RNA) where: Base-Base interactions energy: -33.671 where: short stacking energy: -26.955 Base-Backbone interact. energy: -0.574 local terms energy: -58.308643 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -85.726519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.726519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.726519 (E_RNA) where: Base-Base interactions energy: -33.348 where: short stacking energy: -28.891 Base-Backbone interact. energy: -0.159 local terms energy: -52.220218 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -293.340463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.340463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.340463 (E_RNA) where: Base-Base interactions energy: -197.226 where: short stacking energy: -93.274 Base-Backbone interact. energy: -2.281 local terms energy: -93.833429 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -275.697534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.697534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.697534 (E_RNA) where: Base-Base interactions energy: -180.690 where: short stacking energy: -81.928 Base-Backbone interact. energy: -0.098 local terms energy: -94.909351 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -26.111 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: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -295.938217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.938217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.938217 (E_RNA) where: Base-Base interactions energy: -202.439 where: short stacking energy: -94.394 Base-Backbone interact. energy: -0.000 local terms energy: -93.498716 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -25.916 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: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -232.727506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.727506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.727506 (E_RNA) where: Base-Base interactions energy: -153.043 where: short stacking energy: -69.087 Base-Backbone interact. energy: -0.024 local terms energy: -79.659969 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -274.765757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.765757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.765757 (E_RNA) where: Base-Base interactions energy: -187.979 where: short stacking energy: -87.027 Base-Backbone interact. energy: -0.071 local terms energy: -86.716187 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -217.318554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.318554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.318554 (E_RNA) where: Base-Base interactions energy: -132.975 where: short stacking energy: -63.810 Base-Backbone interact. energy: -0.118 local terms energy: -84.224909 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -195.597733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.597733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.597733 (E_RNA) where: Base-Base interactions energy: -129.588 where: short stacking energy: -57.583 Base-Backbone interact. energy: -0.086 local terms energy: -65.923082 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -15.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -104.590238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.590238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.590238 (E_RNA) where: Base-Base interactions energy: -47.183 where: short stacking energy: -36.590 Base-Backbone interact. energy: -0.145 local terms energy: -57.262869 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -12.448 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -5.676 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: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -82.158834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.158834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.158834 (E_RNA) where: Base-Base interactions energy: -26.601 where: short stacking energy: -26.601 Base-Backbone interact. energy: -0.148 local terms energy: -55.409854 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -5.205 tors. eta vs tors. theta energy: -3.721 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: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -92.513003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.513003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.513003 (E_RNA) where: Base-Base interactions energy: -47.535 where: short stacking energy: -26.565 Base-Backbone interact. energy: -0.289 local terms energy: -44.689855 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: 5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -292.000039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.000039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.000039 (E_RNA) where: Base-Base interactions energy: -196.799 where: short stacking energy: -91.162 Base-Backbone interact. energy: -0.005 local terms energy: -95.196848 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -289.688321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.688321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.688321 (E_RNA) where: Base-Base interactions energy: -192.059 where: short stacking energy: -83.496 Base-Backbone interact. energy: -0.089 local terms energy: -97.540644 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -270.854385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.854385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.854385 (E_RNA) where: Base-Base interactions energy: -190.112 where: short stacking energy: -79.331 Base-Backbone interact. energy: -0.008 local terms energy: -80.734227 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -289.832201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.832201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.832201 (E_RNA) where: Base-Base interactions energy: -199.537 where: short stacking energy: -89.312 Base-Backbone interact. energy: -0.203 local terms energy: -90.092539 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -221.722498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.722498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.722498 (E_RNA) where: Base-Base interactions energy: -149.076 where: short stacking energy: -62.883 Base-Backbone interact. energy: -0.116 local terms energy: -72.530119 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -13.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -217.789971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.789971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.789971 (E_RNA) where: Base-Base interactions energy: -134.746 where: short stacking energy: -69.453 Base-Backbone interact. energy: -0.506 local terms energy: -82.538800 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -17.196 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: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -216.159196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.159196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.159196 (E_RNA) where: Base-Base interactions energy: -138.359 where: short stacking energy: -68.843 Base-Backbone interact. energy: -0.267 local terms energy: -77.532619 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -103.579790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.579790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.579790 (E_RNA) where: Base-Base interactions energy: -40.333 where: short stacking energy: -40.022 Base-Backbone interact. energy: -0.078 local terms energy: -63.169100 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -9.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -105.895850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.895850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.895850 (E_RNA) where: Base-Base interactions energy: -43.299 where: short stacking energy: -36.892 Base-Backbone interact. energy: 0.578 local terms energy: -63.175143 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -83.090406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.090406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.090406 (E_RNA) where: Base-Base interactions energy: -29.869 where: short stacking energy: -22.671 Base-Backbone interact. energy: -0.178 local terms energy: -53.043482 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: 0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -299.145279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.145279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.145279 (E_RNA) where: Base-Base interactions energy: -203.906 where: short stacking energy: -86.145 Base-Backbone interact. energy: 0.002 local terms energy: -95.241674 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -280.484191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.484191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.484191 (E_RNA) where: Base-Base interactions energy: -194.584 where: short stacking energy: -78.817 Base-Backbone interact. energy: -0.003 local terms energy: -85.897392 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -22.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -279.727683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.727683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.727683 (E_RNA) where: Base-Base interactions energy: -185.422 where: short stacking energy: -77.592 Base-Backbone interact. energy: 0.153 local terms energy: -94.458696 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -269.783571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.783571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.783571 (E_RNA) where: Base-Base interactions energy: -179.295 where: short stacking energy: -71.142 Base-Backbone interact. energy: -0.106 local terms energy: -90.383037 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -242.449645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.449645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.449645 (E_RNA) where: Base-Base interactions energy: -161.178 where: short stacking energy: -76.078 Base-Backbone interact. energy: -0.186 local terms energy: -81.085775 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -211.307047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.307047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.307047 (E_RNA) where: Base-Base interactions energy: -134.667 where: short stacking energy: -56.404 Base-Backbone interact. energy: -0.011 local terms energy: -76.629151 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -11.267 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -215.207368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.207368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.207368 (E_RNA) where: Base-Base interactions energy: -137.251 where: short stacking energy: -64.647 Base-Backbone interact. energy: -1.133 local terms energy: -76.823351 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -104.148424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.148424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.148424 (E_RNA) where: Base-Base interactions energy: -56.691 where: short stacking energy: -42.894 Base-Backbone interact. energy: -0.477 local terms energy: -46.979719 where: bonds (distance) C4'-P energy: -10.680 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -92.583463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.583463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.583463 (E_RNA) where: Base-Base interactions energy: -39.599 where: short stacking energy: -36.731 Base-Backbone interact. energy: -0.137 local terms energy: -52.847095 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -90.798998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.798998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.798998 (E_RNA) where: Base-Base interactions energy: -27.847 where: short stacking energy: -27.778 Base-Backbone interact. energy: -0.084 local terms energy: -62.867645 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -301.043240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.043240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.043240 (E_RNA) where: Base-Base interactions energy: -199.154 where: short stacking energy: -93.718 Base-Backbone interact. energy: -0.003 local terms energy: -101.886364 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -288.766253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.766253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.766253 (E_RNA) where: Base-Base interactions energy: -193.742 where: short stacking energy: -89.653 Base-Backbone interact. energy: -0.213 local terms energy: -94.810580 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -283.884569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.884569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.884569 (E_RNA) where: Base-Base interactions energy: -188.459 where: short stacking energy: -83.031 Base-Backbone interact. energy: 0.159 local terms energy: -95.584320 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -258.104234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.104234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.104234 (E_RNA) where: Base-Base interactions energy: -168.420 where: short stacking energy: -78.940 Base-Backbone interact. energy: 0.097 local terms energy: -89.780480 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -20.110 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: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -270.253880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.253880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.253880 (E_RNA) where: Base-Base interactions energy: -178.003 where: short stacking energy: -80.566 Base-Backbone interact. energy: -0.863 local terms energy: -91.387829 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -180.982633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.982633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.982633 (E_RNA) where: Base-Base interactions energy: -116.624 where: short stacking energy: -48.703 Base-Backbone interact. energy: -0.073 local terms energy: -64.285794 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -7.112 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: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -199.815068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.815068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.815068 (E_RNA) where: Base-Base interactions energy: -127.048 where: short stacking energy: -64.224 Base-Backbone interact. energy: 0.033 local terms energy: -72.800026 where: bonds (distance) C4'-P energy: -8.281 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -98.145269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.145269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.145269 (E_RNA) where: Base-Base interactions energy: -40.528 where: short stacking energy: -40.699 Base-Backbone interact. energy: -0.228 local terms energy: -57.389509 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -11.836 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -2.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -92.168430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.168430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.168430 (E_RNA) where: Base-Base interactions energy: -35.744 where: short stacking energy: -31.270 Base-Backbone interact. energy: -1.358 local terms energy: -55.067092 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -0.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -86.409155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.409155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.409155 (E_RNA) where: Base-Base interactions energy: -35.961 where: short stacking energy: -22.088 Base-Backbone interact. energy: -0.100 local terms energy: -50.348052 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -10.311 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -1.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -296.588396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.588396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.588396 (E_RNA) where: Base-Base interactions energy: -206.886 where: short stacking energy: -93.147 Base-Backbone interact. energy: 0.124 local terms energy: -89.825963 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -15.622 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: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -294.373867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.373867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.373867 (E_RNA) where: Base-Base interactions energy: -200.480 where: short stacking energy: -88.391 Base-Backbone interact. energy: -0.052 local terms energy: -93.841928 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -277.010320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.010320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.010320 (E_RNA) where: Base-Base interactions energy: -186.743 where: short stacking energy: -89.198 Base-Backbone interact. energy: -0.022 local terms energy: -90.245721 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -243.055702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.055702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.055702 (E_RNA) where: Base-Base interactions energy: -169.971 where: short stacking energy: -79.556 Base-Backbone interact. energy: 0.431 local terms energy: -73.515778 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -18.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -276.637582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.637582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.637582 (E_RNA) where: Base-Base interactions energy: -193.408 where: short stacking energy: -91.908 Base-Backbone interact. energy: -0.015 local terms energy: -83.214142 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -169.829173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.829173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.829173 (E_RNA) where: Base-Base interactions energy: -101.166 where: short stacking energy: -54.562 Base-Backbone interact. energy: -0.262 local terms energy: -68.400777 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -11.036 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -13.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -199.068898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.068898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.068898 (E_RNA) where: Base-Base interactions energy: -125.904 where: short stacking energy: -64.383 Base-Backbone interact. energy: 0.542 local terms energy: -73.706787 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -17.419 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: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -113.441089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.441089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.441089 (E_RNA) where: Base-Base interactions energy: -52.815 where: short stacking energy: -38.488 Base-Backbone interact. energy: -0.268 local terms energy: -60.357689 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -4.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -88.792552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.792552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.792552 (E_RNA) where: Base-Base interactions energy: -23.028 where: short stacking energy: -12.122 Base-Backbone interact. energy: -0.124 local terms energy: -65.640693 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -106.057206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.057206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.057206 (E_RNA) where: Base-Base interactions energy: -43.153 where: short stacking energy: -43.153 Base-Backbone interact. energy: 1.691 local terms energy: -64.594828 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -2.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -302.936145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.936145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.936145 (E_RNA) where: Base-Base interactions energy: -204.309 where: short stacking energy: -92.636 Base-Backbone interact. energy: -1.800 local terms energy: -96.826766 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -292.029087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.029087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.029087 (E_RNA) where: Base-Base interactions energy: -201.932 where: short stacking energy: -88.817 Base-Backbone interact. energy: -0.043 local terms energy: -90.054666 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -26.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -293.797241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.797241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.797241 (E_RNA) where: Base-Base interactions energy: -197.411 where: short stacking energy: -86.795 Base-Backbone interact. energy: 1.442 local terms energy: -97.828707 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -273.816634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.816634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.816634 (E_RNA) where: Base-Base interactions energy: -190.572 where: short stacking energy: -81.733 Base-Backbone interact. energy: -0.138 local terms energy: -83.106521 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -238.830012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.830012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.830012 (E_RNA) where: Base-Base interactions energy: -157.837 where: short stacking energy: -71.975 Base-Backbone interact. energy: -0.021 local terms energy: -80.972271 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -211.302918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.302918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.302918 (E_RNA) where: Base-Base interactions energy: -139.404 where: short stacking energy: -62.464 Base-Backbone interact. energy: -0.413 local terms energy: -71.486336 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -157.649851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.649851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.649851 (E_RNA) where: Base-Base interactions energy: -93.136 where: short stacking energy: -35.837 Base-Backbone interact. energy: -0.583 local terms energy: -63.930486 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -11.495 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -92.267413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.267413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.267413 (E_RNA) where: Base-Base interactions energy: -26.677 where: short stacking energy: -25.608 Base-Backbone interact. energy: -0.513 local terms energy: -65.077737 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -3.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -94.395616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.395616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.395616 (E_RNA) where: Base-Base interactions energy: -27.266 where: short stacking energy: -24.268 Base-Backbone interact. energy: -0.402 local terms energy: -66.728239 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -84.629991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.629991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.629991 (E_RNA) where: Base-Base interactions energy: -23.906 where: short stacking energy: -20.123 Base-Backbone interact. energy: -0.207 local terms energy: -60.517927 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -3.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -295.307809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.307809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.307809 (E_RNA) where: Base-Base interactions energy: -199.351 where: short stacking energy: -96.870 Base-Backbone interact. energy: -0.067 local terms energy: -95.889865 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -293.695860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.695860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.695860 (E_RNA) where: Base-Base interactions energy: -197.543 where: short stacking energy: -87.960 Base-Backbone interact. energy: -0.013 local terms energy: -96.139732 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -292.505132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.505132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.505132 (E_RNA) where: Base-Base interactions energy: -201.025 where: short stacking energy: -94.162 Base-Backbone interact. energy: -0.005 local terms energy: -91.475137 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -273.199872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.199872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.199872 (E_RNA) where: Base-Base interactions energy: -193.111 where: short stacking energy: -83.074 Base-Backbone interact. energy: -0.036 local terms energy: -80.052950 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -217.301046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.301046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.301046 (E_RNA) where: Base-Base interactions energy: -141.495 where: short stacking energy: -65.111 Base-Backbone interact. energy: -1.549 local terms energy: -74.257803 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -18.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -234.164993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.164993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.164993 (E_RNA) where: Base-Base interactions energy: -156.572 where: short stacking energy: -73.438 Base-Backbone interact. energy: -0.045 local terms energy: -77.547768 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -19.772 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: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -151.178023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.178023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.178023 (E_RNA) where: Base-Base interactions energy: -83.182 where: short stacking energy: -34.854 Base-Backbone interact. energy: -0.198 local terms energy: -67.798293 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -10.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -98.734947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.734947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.734947 (E_RNA) where: Base-Base interactions energy: -36.788 where: short stacking energy: -32.846 Base-Backbone interact. energy: 0.287 local terms energy: -62.234092 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -102.394516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.394516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.394516 (E_RNA) where: Base-Base interactions energy: -50.888 where: short stacking energy: -30.092 Base-Backbone interact. energy: -0.322 local terms energy: -51.184950 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -2.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -78.816179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.816179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.816179 (E_RNA) where: Base-Base interactions energy: -27.024 where: short stacking energy: -27.024 Base-Backbone interact. energy: 1.137 local terms energy: -52.929125 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: 2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -293.032675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.032675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.032675 (E_RNA) where: Base-Base interactions energy: -191.470 where: short stacking energy: -84.757 Base-Backbone interact. energy: -0.021 local terms energy: -101.541882 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -298.371886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.371886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.371886 (E_RNA) where: Base-Base interactions energy: -204.998 where: short stacking energy: -88.071 Base-Backbone interact. energy: -0.641 local terms energy: -92.732939 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -26.165 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: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -294.787607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.787607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.787607 (E_RNA) where: Base-Base interactions energy: -197.139 where: short stacking energy: -87.155 Base-Backbone interact. energy: -0.004 local terms energy: -97.644768 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -286.099683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.099683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.099683 (E_RNA) where: Base-Base interactions energy: -195.176 where: short stacking energy: -89.727 Base-Backbone interact. energy: -0.006 local terms energy: -90.917080 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -215.464920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.464920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.464920 (E_RNA) where: Base-Base interactions energy: -135.126 where: short stacking energy: -65.062 Base-Backbone interact. energy: -0.023 local terms energy: -80.315875 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -237.200343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.200343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.200343 (E_RNA) where: Base-Base interactions energy: -156.618 where: short stacking energy: -69.799 Base-Backbone interact. energy: 0.685 local terms energy: -81.267792 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -160.215394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.215394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.215394 (E_RNA) where: Base-Base interactions energy: -97.695 where: short stacking energy: -53.020 Base-Backbone interact. energy: -0.127 local terms energy: -62.393318 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -9.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -109.030074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.030074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.030074 (E_RNA) where: Base-Base interactions energy: -39.382 where: short stacking energy: -39.382 Base-Backbone interact. energy: -0.139 local terms energy: -69.509620 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -10.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -98.002775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.002775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.002775 (E_RNA) where: Base-Base interactions energy: -39.889 where: short stacking energy: -34.909 Base-Backbone interact. energy: -0.114 local terms energy: -58.000275 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -5.622 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: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -88.991157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.991157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.991157 (E_RNA) where: Base-Base interactions energy: -35.610 where: short stacking energy: -35.610 Base-Backbone interact. energy: -0.123 local terms energy: -53.257694 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -3.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -298.172093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.172093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.172093 (E_RNA) where: Base-Base interactions energy: -201.667 where: short stacking energy: -94.367 Base-Backbone interact. energy: -0.009 local terms energy: -96.496430 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -292.251067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.251067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.251067 (E_RNA) where: Base-Base interactions energy: -194.190 where: short stacking energy: -85.465 Base-Backbone interact. energy: -0.010 local terms energy: -98.051541 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -296.552096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.552096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.552096 (E_RNA) where: Base-Base interactions energy: -202.135 where: short stacking energy: -90.750 Base-Backbone interact. energy: 0.879 local terms energy: -95.295760 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -287.339290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.339290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.339290 (E_RNA) where: Base-Base interactions energy: -192.790 where: short stacking energy: -85.741 Base-Backbone interact. energy: -0.033 local terms energy: -94.516002 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -26.274 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: 406 Temperature: 1.100000 Total energy: -235.969249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.969249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.969249 (E_RNA) where: Base-Base interactions energy: -158.955 where: short stacking energy: -73.926 Base-Backbone interact. energy: -0.031 local terms energy: -76.982687 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -215.341456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.341456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.341456 (E_RNA) where: Base-Base interactions energy: -143.589 where: short stacking energy: -62.192 Base-Backbone interact. energy: -0.922 local terms energy: -70.830107 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -4.957 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -166.160120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.160120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.160120 (E_RNA) where: Base-Base interactions energy: -92.650 where: short stacking energy: -40.598 Base-Backbone interact. energy: -0.291 local terms energy: -73.219931 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -94.533632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.533632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.533632 (E_RNA) where: Base-Base interactions energy: -39.288 where: short stacking energy: -34.069 Base-Backbone interact. energy: -0.120 local terms energy: -55.125647 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -2.871 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -91.328686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.328686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.328686 (E_RNA) where: Base-Base interactions energy: -30.292 where: short stacking energy: -22.041 Base-Backbone interact. energy: -0.085 local terms energy: -60.951650 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -2.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -87.197273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.197273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.197273 (E_RNA) where: Base-Base interactions energy: -33.211 where: short stacking energy: -18.678 Base-Backbone interact. energy: -0.154 local terms energy: -53.833117 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: 6.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -303.507263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.507263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.507263 (E_RNA) where: Base-Base interactions energy: -204.633 where: short stacking energy: -96.535 Base-Backbone interact. energy: -0.051 local terms energy: -98.824083 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -27.094 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: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -285.313306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.313306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.313306 (E_RNA) where: Base-Base interactions energy: -195.378 where: short stacking energy: -87.824 Base-Backbone interact. energy: -0.281 local terms energy: -89.653718 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -27.330 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: 407 Temperature: 1.000000 Total energy: -281.837274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.837274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.837274 (E_RNA) where: Base-Base interactions energy: -190.374 where: short stacking energy: -89.684 Base-Backbone interact. energy: -1.056 local terms energy: -90.406531 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -277.711492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.711492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.711492 (E_RNA) where: Base-Base interactions energy: -191.082 where: short stacking energy: -85.766 Base-Backbone interact. energy: -0.001 local terms energy: -86.628256 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -28.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -233.211788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.211788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.211788 (E_RNA) where: Base-Base interactions energy: -149.986 where: short stacking energy: -67.049 Base-Backbone interact. energy: 0.670 local terms energy: -83.896147 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -15.409 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: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -220.929555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.929555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.929555 (E_RNA) where: Base-Base interactions energy: -140.897 where: short stacking energy: -61.192 Base-Backbone interact. energy: -0.048 local terms energy: -79.984886 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -14.851 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: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -139.897213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.897213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.897213 (E_RNA) where: Base-Base interactions energy: -70.639 where: short stacking energy: -40.860 Base-Backbone interact. energy: -0.201 local terms energy: -69.057524 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -96.384851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.384851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.384851 (E_RNA) where: Base-Base interactions energy: -35.722 where: short stacking energy: -28.066 Base-Backbone interact. energy: -0.146 local terms energy: -60.516244 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -2.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -111.558978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.558978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.558978 (E_RNA) where: Base-Base interactions energy: -45.049 where: short stacking energy: -30.867 Base-Backbone interact. energy: -0.107 local terms energy: -66.403793 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -2.839 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: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -85.676440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.676440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.676440 (E_RNA) where: Base-Base interactions energy: -39.064 where: short stacking energy: -23.934 Base-Backbone interact. energy: -0.376 local terms energy: -46.236011 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: 2.207 tors. eta vs tors. theta energy: -0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -290.255129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.255129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.255129 (E_RNA) where: Base-Base interactions energy: -198.812 where: short stacking energy: -89.992 Base-Backbone interact. energy: -0.000 local terms energy: -91.442562 where: bonds (distance) C4'-P energy: -10.102 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -300.548882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.548882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.548882 (E_RNA) where: Base-Base interactions energy: -208.782 where: short stacking energy: -96.360 Base-Backbone interact. energy: -0.353 local terms energy: -91.414263 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -23.866 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: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -292.897128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.897128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.897128 (E_RNA) where: Base-Base interactions energy: -199.077 where: short stacking energy: -94.710 Base-Backbone interact. energy: -0.001 local terms energy: -93.819283 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -278.213270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.213270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.213270 (E_RNA) where: Base-Base interactions energy: -188.867 where: short stacking energy: -82.686 Base-Backbone interact. energy: -0.025 local terms energy: -89.321272 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -25.684 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: 408 Temperature: 1.100000 Total energy: -244.926039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.926039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.926039 (E_RNA) where: Base-Base interactions energy: -171.792 where: short stacking energy: -68.501 Base-Backbone interact. energy: -0.521 local terms energy: -72.612692 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -212.092190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.092190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.092190 (E_RNA) where: Base-Base interactions energy: -140.945 where: short stacking energy: -71.344 Base-Backbone interact. energy: -0.246 local terms energy: -70.900580 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -11.860 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -15.098 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: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -143.562402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.562402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.562402 (E_RNA) where: Base-Base interactions energy: -88.692 where: short stacking energy: -34.577 Base-Backbone interact. energy: 1.001 local terms energy: -55.870826 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: 0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -95.579084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.579084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.579084 (E_RNA) where: Base-Base interactions energy: -40.263 where: short stacking energy: -40.263 Base-Backbone interact. energy: 1.015 local terms energy: -56.330918 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -11.045 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -2.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -105.258053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.258053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.258053 (E_RNA) where: Base-Base interactions energy: -37.818 where: short stacking energy: -25.514 Base-Backbone interact. energy: -0.449 local terms energy: -66.990957 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -89.094525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.094525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.094525 (E_RNA) where: Base-Base interactions energy: -28.986 where: short stacking energy: -23.256 Base-Backbone interact. energy: -0.317 local terms energy: -59.791180 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: 5.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -297.159174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.159174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.159174 (E_RNA) where: Base-Base interactions energy: -200.649 where: short stacking energy: -93.196 Base-Backbone interact. energy: -0.776 local terms energy: -95.734080 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -291.013422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.013422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.013422 (E_RNA) where: Base-Base interactions energy: -190.535 where: short stacking energy: -88.753 Base-Backbone interact. energy: -0.427 local terms energy: -100.051346 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -26.017 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: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -292.394829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.394829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.394829 (E_RNA) where: Base-Base interactions energy: -202.222 where: short stacking energy: -82.781 Base-Backbone interact. energy: -0.408 local terms energy: -89.764930 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -22.641 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: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -270.509344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.509344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.509344 (E_RNA) where: Base-Base interactions energy: -174.263 where: short stacking energy: -79.876 Base-Backbone interact. energy: -0.077 local terms energy: -96.169405 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -260.564748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.564748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.564748 (E_RNA) where: Base-Base interactions energy: -171.066 where: short stacking energy: -63.260 Base-Backbone interact. energy: -0.018 local terms energy: -89.480141 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -18.770 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: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -221.018078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.018078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.018078 (E_RNA) where: Base-Base interactions energy: -148.271 where: short stacking energy: -67.059 Base-Backbone interact. energy: -0.238 local terms energy: -72.509281 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -11.370 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -149.662255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.662255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.662255 (E_RNA) where: Base-Base interactions energy: -86.540 where: short stacking energy: -47.049 Base-Backbone interact. energy: 1.161 local terms energy: -64.282877 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -9.732 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: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -105.889601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.889601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.889601 (E_RNA) where: Base-Base interactions energy: -45.586 where: short stacking energy: -45.358 Base-Backbone interact. energy: -0.052 local terms energy: -60.251376 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -3.319 tors. eta vs tors. theta energy: -9.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -85.550741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.550741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.550741 (E_RNA) where: Base-Base interactions energy: -26.686 where: short stacking energy: -26.309 Base-Backbone interact. energy: -1.167 local terms energy: -57.697727 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: -1.138 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: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -84.973066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.973066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.973066 (E_RNA) where: Base-Base interactions energy: -39.835 where: short stacking energy: -28.218 Base-Backbone interact. energy: -0.207 local terms energy: -44.930974 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -10.033 flat angles C4'-P-C4' energy: -8.128 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -3.014 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: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -290.957109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.957109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.957109 (E_RNA) where: Base-Base interactions energy: -193.358 where: short stacking energy: -85.610 Base-Backbone interact. energy: -0.729 local terms energy: -96.870353 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -27.702 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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -292.983980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.983980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.983980 (E_RNA) where: Base-Base interactions energy: -194.192 where: short stacking energy: -85.977 Base-Backbone interact. energy: -2.396 local terms energy: -96.395463 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -27.924 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: 410 Temperature: 1.000000 Total energy: -275.720367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.720367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.720367 (E_RNA) where: Base-Base interactions energy: -181.969 where: short stacking energy: -77.673 Base-Backbone interact. energy: -0.076 local terms energy: -93.675610 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -281.465040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.465040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.465040 (E_RNA) where: Base-Base interactions energy: -192.493 where: short stacking energy: -89.286 Base-Backbone interact. energy: -0.045 local terms energy: -88.926587 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -243.938790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.938790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.938790 (E_RNA) where: Base-Base interactions energy: -165.646 where: short stacking energy: -71.332 Base-Backbone interact. energy: -0.091 local terms energy: -78.202412 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -16.890 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: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -247.207754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.207754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.207754 (E_RNA) where: Base-Base interactions energy: -177.639 where: short stacking energy: -74.945 Base-Backbone interact. energy: -2.077 local terms energy: -67.492164 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -11.401 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -21.041 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: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -150.718545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.718545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.718545 (E_RNA) where: Base-Base interactions energy: -91.961 where: short stacking energy: -50.327 Base-Backbone interact. energy: -0.239 local terms energy: -58.518851 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -12.608 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -8.738 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: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -103.978583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.978583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.978583 (E_RNA) where: Base-Base interactions energy: -35.199 where: short stacking energy: -23.093 Base-Backbone interact. energy: -0.617 local terms energy: -68.162709 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -3.808 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: 410 Temperature: 1.300000 Total energy: -90.032463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.032463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.032463 (E_RNA) where: Base-Base interactions energy: -32.603 where: short stacking energy: -19.818 Base-Backbone interact. energy: -0.251 local terms energy: -57.178605 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -1.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -92.467299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.467299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.467299 (E_RNA) where: Base-Base interactions energy: -37.972 where: short stacking energy: -31.967 Base-Backbone interact. energy: -1.145 local terms energy: -53.349580 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -11.793 flat angles P-C4'-P energy: -5.883 tors. eta vs tors. theta energy: 0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -298.568150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.568150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.568150 (E_RNA) where: Base-Base interactions energy: -197.693 where: short stacking energy: -84.832 Base-Backbone interact. energy: -0.966 local terms energy: -99.909207 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -297.200800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.200800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.200800 (E_RNA) where: Base-Base interactions energy: -197.983 where: short stacking energy: -92.502 Base-Backbone interact. energy: -0.000 local terms energy: -99.217315 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -27.292 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: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -287.623634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.623634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.623634 (E_RNA) where: Base-Base interactions energy: -192.047 where: short stacking energy: -86.929 Base-Backbone interact. energy: -0.374 local terms energy: -95.203014 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -266.533513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.533513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.533513 (E_RNA) where: Base-Base interactions energy: -178.890 where: short stacking energy: -82.552 Base-Backbone interact. energy: -0.001 local terms energy: -87.643508 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -22.550 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: 411 Temperature: 1.100000 Total energy: -244.335261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.335261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.335261 (E_RNA) where: Base-Base interactions energy: -169.451 where: short stacking energy: -58.419 Base-Backbone interact. energy: -0.139 local terms energy: -74.744917 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -251.167684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.167684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.167684 (E_RNA) where: Base-Base interactions energy: -166.633 where: short stacking energy: -69.783 Base-Backbone interact. energy: -0.433 local terms energy: -84.102069 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -144.862431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.862431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.862431 (E_RNA) where: Base-Base interactions energy: -81.746 where: short stacking energy: -47.602 Base-Backbone interact. energy: 0.246 local terms energy: -63.362078 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -94.793481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.793481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.793481 (E_RNA) where: Base-Base interactions energy: -35.827 where: short stacking energy: -35.439 Base-Backbone interact. energy: 0.341 local terms energy: -59.307674 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: 0.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -91.115601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.115601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.115601 (E_RNA) where: Base-Base interactions energy: -31.054 where: short stacking energy: -29.850 Base-Backbone interact. energy: -0.133 local terms energy: -59.928858 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -9.186 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -2.164 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: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -87.803222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.803222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.803222 (E_RNA) where: Base-Base interactions energy: -34.503 where: short stacking energy: -33.535 Base-Backbone interact. energy: -0.938 local terms energy: -52.362524 where: bonds (distance) C4'-P energy: -9.675 bonds (distance) P-C4' energy: -11.317 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -303.733849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.733849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.733849 (E_RNA) where: Base-Base interactions energy: -202.892 where: short stacking energy: -93.135 Base-Backbone interact. energy: -0.011 local terms energy: -100.831623 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -17.602 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: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -295.511240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.511240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.511240 (E_RNA) where: Base-Base interactions energy: -202.414 where: short stacking energy: -93.512 Base-Backbone interact. energy: -0.082 local terms energy: -93.015377 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -25.206 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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -283.804217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.804217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.804217 (E_RNA) where: Base-Base interactions energy: -195.173 where: short stacking energy: -87.112 Base-Backbone interact. energy: -0.000 local terms energy: -88.631176 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -282.285254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.285254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.285254 (E_RNA) where: Base-Base interactions energy: -189.594 where: short stacking energy: -86.995 Base-Backbone interact. energy: -0.001 local terms energy: -92.690886 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -230.435738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.435738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.435738 (E_RNA) where: Base-Base interactions energy: -147.928 where: short stacking energy: -67.845 Base-Backbone interact. energy: -0.020 local terms energy: -82.487916 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -243.450897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.450897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.450897 (E_RNA) where: Base-Base interactions energy: -163.507 where: short stacking energy: -64.018 Base-Backbone interact. energy: -0.204 local terms energy: -79.739856 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -19.674 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: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -165.035238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.035238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.035238 (E_RNA) where: Base-Base interactions energy: -95.689 where: short stacking energy: -48.321 Base-Backbone interact. energy: -0.313 local terms energy: -69.032612 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -6.190 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: 412 Temperature: 1.250000 Total energy: -109.158853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.158853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.158853 (E_RNA) where: Base-Base interactions energy: -60.976 where: short stacking energy: -37.966 Base-Backbone interact. energy: -0.806 local terms energy: -47.376221 where: bonds (distance) C4'-P energy: -7.589 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -3.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -91.008363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.008363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.008363 (E_RNA) where: Base-Base interactions energy: -31.114 where: short stacking energy: -22.003 Base-Backbone interact. energy: -0.973 local terms energy: -58.920753 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: 0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -90.288762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.288762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.288762 (E_RNA) where: Base-Base interactions energy: -35.338 where: short stacking energy: -29.854 Base-Backbone interact. energy: 1.072 local terms energy: -56.022006 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -5.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -290.194540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.194540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.194540 (E_RNA) where: Base-Base interactions energy: -195.984 where: short stacking energy: -95.721 Base-Backbone interact. energy: 1.501 local terms energy: -95.711641 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -27.128 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: 413 Temperature: 0.950000 Total energy: -295.400530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.400530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.400530 (E_RNA) where: Base-Base interactions energy: -197.167 where: short stacking energy: -87.185 Base-Backbone interact. energy: -0.001 local terms energy: -98.232834 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -28.150 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: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -285.061296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.061296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.061296 (E_RNA) where: Base-Base interactions energy: -190.168 where: short stacking energy: -88.877 Base-Backbone interact. energy: -0.637 local terms energy: -94.256514 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -269.770761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.770761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.770761 (E_RNA) where: Base-Base interactions energy: -181.549 where: short stacking energy: -83.371 Base-Backbone interact. energy: -0.001 local terms energy: -88.220834 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -255.116137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.116137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.116137 (E_RNA) where: Base-Base interactions energy: -176.354 where: short stacking energy: -80.292 Base-Backbone interact. energy: 0.154 local terms energy: -78.916449 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -203.490717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.490717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.490717 (E_RNA) where: Base-Base interactions energy: -131.554 where: short stacking energy: -61.072 Base-Backbone interact. energy: -0.160 local terms energy: -71.777379 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -12.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -155.414624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.414624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.414624 (E_RNA) where: Base-Base interactions energy: -83.049 where: short stacking energy: -52.540 Base-Backbone interact. energy: -0.328 local terms energy: -72.037708 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -7.290 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: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -87.280469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.280469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.280469 (E_RNA) where: Base-Base interactions energy: -38.285 where: short stacking energy: -38.285 Base-Backbone interact. energy: -0.327 local terms energy: -48.668535 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: 1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -94.222742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.222742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.222742 (E_RNA) where: Base-Base interactions energy: -35.587 where: short stacking energy: -15.543 Base-Backbone interact. energy: -0.458 local terms energy: -58.177804 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -10.878 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -5.015 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: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -93.101645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.101645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.101645 (E_RNA) where: Base-Base interactions energy: -34.522 where: short stacking energy: -34.522 Base-Backbone interact. energy: -0.026 local terms energy: -58.554013 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -4.768 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -298.847648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.847648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.847648 (E_RNA) where: Base-Base interactions energy: -206.770 where: short stacking energy: -88.437 Base-Backbone interact. energy: -0.468 local terms energy: -91.609896 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -23.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -284.278015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.278015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.278015 (E_RNA) where: Base-Base interactions energy: -191.173 where: short stacking energy: -75.278 Base-Backbone interact. energy: -1.184 local terms energy: -91.921329 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -289.457355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.457355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.457355 (E_RNA) where: Base-Base interactions energy: -197.677 where: short stacking energy: -86.394 Base-Backbone interact. energy: -0.345 local terms energy: -91.434907 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -286.291556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.291556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.291556 (E_RNA) where: Base-Base interactions energy: -195.375 where: short stacking energy: -90.270 Base-Backbone interact. energy: -0.064 local terms energy: -90.852186 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -25.866 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: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -241.906453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.906453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.906453 (E_RNA) where: Base-Base interactions energy: -161.012 where: short stacking energy: -77.794 Base-Backbone interact. energy: -0.004 local terms energy: -80.889972 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -178.345748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.345748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.345748 (E_RNA) where: Base-Base interactions energy: -100.080 where: short stacking energy: -57.732 Base-Backbone interact. energy: -0.016 local terms energy: -78.249310 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -17.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -148.228375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.228375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.228375 (E_RNA) where: Base-Base interactions energy: -83.653 where: short stacking energy: -52.501 Base-Backbone interact. energy: -0.425 local terms energy: -64.151282 where: bonds (distance) C4'-P energy: -10.832 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -12.578 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: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -111.632559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.632559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.632559 (E_RNA) where: Base-Base interactions energy: -44.077 where: short stacking energy: -37.185 Base-Backbone interact. energy: -0.214 local terms energy: -67.341373 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -93.549994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.549994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.549994 (E_RNA) where: Base-Base interactions energy: -38.496 where: short stacking energy: -34.767 Base-Backbone interact. energy: -0.605 local terms energy: -54.448496 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -93.074981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.074981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.074981 (E_RNA) where: Base-Base interactions energy: -37.601 where: short stacking energy: -26.107 Base-Backbone interact. energy: 0.494 local terms energy: -55.967943 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -296.297566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.297566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.297566 (E_RNA) where: Base-Base interactions energy: -198.847 where: short stacking energy: -92.193 Base-Backbone interact. energy: -0.004 local terms energy: -97.447023 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -292.982620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.982620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.982620 (E_RNA) where: Base-Base interactions energy: -207.979 where: short stacking energy: -85.960 Base-Backbone interact. energy: -0.266 local terms energy: -84.737591 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -282.830609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.830609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.830609 (E_RNA) where: Base-Base interactions energy: -189.622 where: short stacking energy: -83.183 Base-Backbone interact. energy: -0.002 local terms energy: -93.207129 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -270.460802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.460802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.460802 (E_RNA) where: Base-Base interactions energy: -180.522 where: short stacking energy: -77.527 Base-Backbone interact. energy: -0.434 local terms energy: -89.504738 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -243.938315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.938315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.938315 (E_RNA) where: Base-Base interactions energy: -168.859 where: short stacking energy: -70.630 Base-Backbone interact. energy: -0.197 local terms energy: -74.882160 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -140.256711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.256711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.256711 (E_RNA) where: Base-Base interactions energy: -78.729 where: short stacking energy: -28.585 Base-Backbone interact. energy: -0.545 local terms energy: -60.983377 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -146.367071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.367071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.367071 (E_RNA) where: Base-Base interactions energy: -83.925 where: short stacking energy: -39.453 Base-Backbone interact. energy: 2.627 local terms energy: -65.069022 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -3.008 tors. eta vs tors. theta energy: -11.466 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: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -95.737053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.737053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.737053 (E_RNA) where: Base-Base interactions energy: -44.954 where: short stacking energy: -39.927 Base-Backbone interact. energy: -0.145 local terms energy: -50.638198 where: bonds (distance) C4'-P energy: -11.126 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -4.155 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -90.600782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.600782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.600782 (E_RNA) where: Base-Base interactions energy: -34.414 where: short stacking energy: -28.055 Base-Backbone interact. energy: -0.783 local terms energy: -55.404162 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -11.279 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -4.411 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: 415 Temperature: 1.350000 Total energy: -118.029394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.029394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.029394 (E_RNA) where: Base-Base interactions energy: -65.217 where: short stacking energy: -41.629 Base-Backbone interact. energy: -0.410 local terms energy: -52.402809 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -11.158 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -304.006927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.006927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.006927 (E_RNA) where: Base-Base interactions energy: -208.443 where: short stacking energy: -93.332 Base-Backbone interact. energy: -0.001 local terms energy: -95.562922 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -26.617 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: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -297.014407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.014407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.014407 (E_RNA) where: Base-Base interactions energy: -207.244 where: short stacking energy: -85.628 Base-Backbone interact. energy: -0.002 local terms energy: -89.769011 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -288.486378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.486378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.486378 (E_RNA) where: Base-Base interactions energy: -190.326 where: short stacking energy: -86.668 Base-Backbone interact. energy: -0.368 local terms energy: -97.792955 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -25.944 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: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -280.599704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.599704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.599704 (E_RNA) where: Base-Base interactions energy: -192.414 where: short stacking energy: -91.785 Base-Backbone interact. energy: -0.378 local terms energy: -87.807871 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -27.288 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: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -261.250047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.250047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.250047 (E_RNA) where: Base-Base interactions energy: -179.443 where: short stacking energy: -75.233 Base-Backbone interact. energy: -0.003 local terms energy: -81.804010 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -104.059904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.059904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.059904 (E_RNA) where: Base-Base interactions energy: -37.011 where: short stacking energy: -34.009 Base-Backbone interact. energy: -0.100 local terms energy: -66.948808 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -105.266957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.266957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.266957 (E_RNA) where: Base-Base interactions energy: -39.847 where: short stacking energy: -39.847 Base-Backbone interact. energy: 0.572 local terms energy: -65.991822 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -7.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -129.826154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.826154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.826154 (E_RNA) where: Base-Base interactions energy: -75.954 where: short stacking energy: -38.745 Base-Backbone interact. energy: -0.077 local terms energy: -53.794587 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -2.786 tors. eta vs tors. theta energy: -0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -93.114914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.114914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.114914 (E_RNA) where: Base-Base interactions energy: -34.571 where: short stacking energy: -34.571 Base-Backbone interact. energy: -0.174 local terms energy: -58.370599 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -3.724 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: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -90.189197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.189197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.189197 (E_RNA) where: Base-Base interactions energy: -44.732 where: short stacking energy: -16.835 Base-Backbone interact. energy: -0.582 local terms energy: -44.875404 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -10.887 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: 3.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -302.657105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.657105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.657105 (E_RNA) where: Base-Base interactions energy: -205.937 where: short stacking energy: -92.602 Base-Backbone interact. energy: -0.407 local terms energy: -96.313158 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -293.164794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.164794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.164794 (E_RNA) where: Base-Base interactions energy: -208.319 where: short stacking energy: -88.097 Base-Backbone interact. energy: -0.286 local terms energy: -84.559853 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -284.025561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.025561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.025561 (E_RNA) where: Base-Base interactions energy: -193.276 where: short stacking energy: -82.109 Base-Backbone interact. energy: -0.012 local terms energy: -90.737809 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -279.312537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.312537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.312537 (E_RNA) where: Base-Base interactions energy: -190.466 where: short stacking energy: -84.078 Base-Backbone interact. energy: -0.301 local terms energy: -88.546062 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -264.931848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.931848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.931848 (E_RNA) where: Base-Base interactions energy: -180.823 where: short stacking energy: -76.929 Base-Backbone interact. energy: -0.369 local terms energy: -83.740008 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -99.285850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.285850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.285850 (E_RNA) where: Base-Base interactions energy: -34.142 where: short stacking energy: -33.670 Base-Backbone interact. energy: 1.089 local terms energy: -66.232295 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -7.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -112.303001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.303001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.303001 (E_RNA) where: Base-Base interactions energy: -58.531 where: short stacking energy: -35.748 Base-Backbone interact. energy: -0.550 local terms energy: -53.222032 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -5.704 tors. eta vs tors. theta energy: -2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -101.564606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.564606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.564606 (E_RNA) where: Base-Base interactions energy: -41.623 where: short stacking energy: -36.977 Base-Backbone interact. energy: -0.135 local terms energy: -59.807190 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -126.446272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.446272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.446272 (E_RNA) where: Base-Base interactions energy: -68.012 where: short stacking energy: -30.175 Base-Backbone interact. energy: -0.582 local terms energy: -57.852349 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: 0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -85.111108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.111108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.111108 (E_RNA) where: Base-Base interactions energy: -26.829 where: short stacking energy: -18.774 Base-Backbone interact. energy: -0.198 local terms energy: -58.084425 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -0.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -303.226721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.226721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.226721 (E_RNA) where: Base-Base interactions energy: -208.069 where: short stacking energy: -85.038 Base-Backbone interact. energy: -0.001 local terms energy: -95.156894 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -292.782011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.782011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.782011 (E_RNA) where: Base-Base interactions energy: -199.056 where: short stacking energy: -89.976 Base-Backbone interact. energy: -0.000 local terms energy: -93.725490 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -291.692299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.692299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.692299 (E_RNA) where: Base-Base interactions energy: -196.893 where: short stacking energy: -91.348 Base-Backbone interact. energy: -0.231 local terms energy: -94.567636 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -26.281 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: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -272.341059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.341059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.341059 (E_RNA) where: Base-Base interactions energy: -185.196 where: short stacking energy: -78.943 Base-Backbone interact. energy: -0.493 local terms energy: -86.652048 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -24.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -230.005799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.005799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.005799 (E_RNA) where: Base-Base interactions energy: -152.591 where: short stacking energy: -60.554 Base-Backbone interact. energy: -0.130 local terms energy: -77.285411 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -15.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -118.943795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.943795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.943795 (E_RNA) where: Base-Base interactions energy: -58.477 where: short stacking energy: -44.001 Base-Backbone interact. energy: -0.099 local terms energy: -60.367936 where: bonds (distance) C4'-P energy: -8.463 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -5.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -126.389777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.389777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.389777 (E_RNA) where: Base-Base interactions energy: -64.030 where: short stacking energy: -40.009 Base-Backbone interact. energy: -1.357 local terms energy: -61.001855 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -9.746 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -9.555 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: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -90.720947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.720947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.720947 (E_RNA) where: Base-Base interactions energy: -37.568 where: short stacking energy: -37.397 Base-Backbone interact. energy: -0.160 local terms energy: -52.993309 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -5.923 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: 418 Temperature: 1.300000 Total energy: -115.891171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.891171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.891171 (E_RNA) where: Base-Base interactions energy: -61.886 where: short stacking energy: -32.693 Base-Backbone interact. energy: -0.177 local terms energy: -53.828170 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -8.757 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -86.070265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.070265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.070265 (E_RNA) where: Base-Base interactions energy: -32.684 where: short stacking energy: -32.684 Base-Backbone interact. energy: 1.747 local terms energy: -55.133213 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: 2.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -305.302433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.302433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.302433 (E_RNA) where: Base-Base interactions energy: -211.058 where: short stacking energy: -90.425 Base-Backbone interact. energy: 0.228 local terms energy: -94.472540 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -301.640463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.640463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.640463 (E_RNA) where: Base-Base interactions energy: -199.869 where: short stacking energy: -90.434 Base-Backbone interact. energy: -0.592 local terms energy: -101.179087 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -286.553995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.553995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.553995 (E_RNA) where: Base-Base interactions energy: -194.907 where: short stacking energy: -84.631 Base-Backbone interact. energy: -0.001 local terms energy: -91.646104 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -259.120833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.120833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.120833 (E_RNA) where: Base-Base interactions energy: -163.283 where: short stacking energy: -84.885 Base-Backbone interact. energy: -0.122 local terms energy: -95.715005 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -249.270668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.270668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.270668 (E_RNA) where: Base-Base interactions energy: -172.669 where: short stacking energy: -68.541 Base-Backbone interact. energy: -0.559 local terms energy: -76.042461 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -151.645228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.645228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.645228 (E_RNA) where: Base-Base interactions energy: -93.211 where: short stacking energy: -55.695 Base-Backbone interact. energy: -0.003 local terms energy: -58.430961 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -10.182 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -13.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -111.381261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.381261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.381261 (E_RNA) where: Base-Base interactions energy: -46.480 where: short stacking energy: -33.707 Base-Backbone interact. energy: -0.287 local terms energy: -64.614392 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -113.525644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.525644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.525644 (E_RNA) where: Base-Base interactions energy: -45.901 where: short stacking energy: -45.747 Base-Backbone interact. energy: -0.261 local terms energy: -67.364245 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -11.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -88.892822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.892822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.892822 (E_RNA) where: Base-Base interactions energy: -27.832 where: short stacking energy: -24.868 Base-Backbone interact. energy: -0.088 local terms energy: -60.973180 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -5.731 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: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -88.414282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.414282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.414282 (E_RNA) where: Base-Base interactions energy: -26.973 where: short stacking energy: -24.967 Base-Backbone interact. energy: -0.230 local terms energy: -61.211701 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -296.232686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.232686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.232686 (E_RNA) where: Base-Base interactions energy: -204.578 where: short stacking energy: -83.858 Base-Backbone interact. energy: -0.064 local terms energy: -91.590904 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -25.217 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: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -294.957458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.957458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.957458 (E_RNA) where: Base-Base interactions energy: -196.250 where: short stacking energy: -86.345 Base-Backbone interact. energy: -0.577 local terms energy: -98.129665 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -262.229395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.229395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.229395 (E_RNA) where: Base-Base interactions energy: -179.397 where: short stacking energy: -79.002 Base-Backbone interact. energy: -0.192 local terms energy: -82.640713 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -287.610776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.610776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.610776 (E_RNA) where: Base-Base interactions energy: -190.083 where: short stacking energy: -79.220 Base-Backbone interact. energy: -1.094 local terms energy: -96.433814 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -258.701612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.701612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.701612 (E_RNA) where: Base-Base interactions energy: -181.000 where: short stacking energy: -67.274 Base-Backbone interact. energy: -0.018 local terms energy: -77.683362 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -169.870288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.870288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.870288 (E_RNA) where: Base-Base interactions energy: -99.453 where: short stacking energy: -53.474 Base-Backbone interact. energy: -0.241 local terms energy: -70.175557 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -13.877 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: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -117.912656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.912656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.912656 (E_RNA) where: Base-Base interactions energy: -56.096 where: short stacking energy: -32.880 Base-Backbone interact. energy: 0.402 local terms energy: -62.218681 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -0.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -109.759893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.759893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.759893 (E_RNA) where: Base-Base interactions energy: -42.676 where: short stacking energy: -42.676 Base-Backbone interact. energy: -0.336 local terms energy: -66.747411 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -2.848 tors. eta vs tors. theta energy: -11.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -86.664984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.664984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.664984 (E_RNA) where: Base-Base interactions energy: -24.998 where: short stacking energy: -18.416 Base-Backbone interact. energy: 0.210 local terms energy: -61.877359 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -81.946889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.946889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.946889 (E_RNA) where: Base-Base interactions energy: -28.721 where: short stacking energy: -19.166 Base-Backbone interact. energy: -0.630 local terms energy: -52.595555 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -4.192 tors. eta vs tors. theta energy: 0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -296.548994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.548994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.548994 (E_RNA) where: Base-Base interactions energy: -202.616 where: short stacking energy: -89.251 Base-Backbone interact. energy: -0.003 local terms energy: -93.929974 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -291.399725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.399725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.399725 (E_RNA) where: Base-Base interactions energy: -199.318 where: short stacking energy: -87.823 Base-Backbone interact. energy: -0.251 local terms energy: -91.830576 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -26.137 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: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -279.371147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.371147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.371147 (E_RNA) where: Base-Base interactions energy: -187.531 where: short stacking energy: -83.286 Base-Backbone interact. energy: -0.004 local terms energy: -91.835956 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -247.524681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.524681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.524681 (E_RNA) where: Base-Base interactions energy: -158.112 where: short stacking energy: -73.465 Base-Backbone interact. energy: -1.220 local terms energy: -88.192729 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -276.480858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.480858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.480858 (E_RNA) where: Base-Base interactions energy: -195.472 where: short stacking energy: -86.281 Base-Backbone interact. energy: -0.126 local terms energy: -80.883555 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -174.236918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.236918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.236918 (E_RNA) where: Base-Base interactions energy: -106.237 where: short stacking energy: -54.462 Base-Backbone interact. energy: -0.373 local terms energy: -67.626402 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -11.063 flat angles P-C4'-P energy: -11.634 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: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -99.837995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.837995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.837995 (E_RNA) where: Base-Base interactions energy: -41.122 where: short stacking energy: -39.833 Base-Backbone interact. energy: -0.250 local terms energy: -58.465973 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -98.713598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.713598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.713598 (E_RNA) where: Base-Base interactions energy: -43.935 where: short stacking energy: -33.701 Base-Backbone interact. energy: 0.203 local terms energy: -54.980750 where: bonds (distance) C4'-P energy: -10.351 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -101.584964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.584964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.584964 (E_RNA) where: Base-Base interactions energy: -36.373 where: short stacking energy: -29.505 Base-Backbone interact. energy: -0.729 local terms energy: -64.483699 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -83.162515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.162515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.162515 (E_RNA) where: Base-Base interactions energy: -29.189 where: short stacking energy: -21.292 Base-Backbone interact. energy: 0.494 local terms energy: -54.468102 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -10.956 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -298.160043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.160043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.160043 (E_RNA) where: Base-Base interactions energy: -196.745 where: short stacking energy: -84.152 Base-Backbone interact. energy: -0.030 local terms energy: -101.385786 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -292.073779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.073779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.073779 (E_RNA) where: Base-Base interactions energy: -201.605 where: short stacking energy: -80.825 Base-Backbone interact. energy: 1.039 local terms energy: -91.508546 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -24.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -276.740193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.740193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.740193 (E_RNA) where: Base-Base interactions energy: -192.795 where: short stacking energy: -82.723 Base-Backbone interact. energy: -0.012 local terms energy: -83.932999 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -20.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -251.459293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.459293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.459293 (E_RNA) where: Base-Base interactions energy: -169.008 where: short stacking energy: -84.458 Base-Backbone interact. energy: -0.017 local terms energy: -82.434298 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -20.431 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: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -274.225811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.225811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.225811 (E_RNA) where: Base-Base interactions energy: -190.159 where: short stacking energy: -79.265 Base-Backbone interact. energy: -0.007 local terms energy: -84.059880 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -22.746 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: 422 Temperature: 1.150000 Total energy: -186.015335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.015335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.015335 (E_RNA) where: Base-Base interactions energy: -127.920 where: short stacking energy: -47.064 Base-Backbone interact. energy: -0.512 local terms energy: -57.583218 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -106.195764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.195764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.195764 (E_RNA) where: Base-Base interactions energy: -42.310 where: short stacking energy: -10.768 Base-Backbone interact. energy: -0.596 local terms energy: -63.289773 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -102.751829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.751829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.751829 (E_RNA) where: Base-Base interactions energy: -48.591 where: short stacking energy: -47.114 Base-Backbone interact. energy: -0.191 local terms energy: -53.969923 where: bonds (distance) C4'-P energy: -7.884 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -8.986 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: 422 Temperature: 1.300000 Total energy: -103.215154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.215154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.215154 (E_RNA) where: Base-Base interactions energy: -33.442 where: short stacking energy: -33.430 Base-Backbone interact. energy: -0.022 local terms energy: -69.751273 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -86.584657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.584657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.584657 (E_RNA) where: Base-Base interactions energy: -31.373 where: short stacking energy: -17.432 Base-Backbone interact. energy: -0.021 local terms energy: -55.190812 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: 2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -299.549977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.549977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.549977 (E_RNA) where: Base-Base interactions energy: -203.178 where: short stacking energy: -97.222 Base-Backbone interact. energy: -0.302 local terms energy: -96.069181 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -25.879 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: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -287.490936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.490936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.490936 (E_RNA) where: Base-Base interactions energy: -199.547 where: short stacking energy: -80.600 Base-Backbone interact. energy: -0.590 local terms energy: -87.354513 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -268.508012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.508012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.508012 (E_RNA) where: Base-Base interactions energy: -190.683 where: short stacking energy: -81.259 Base-Backbone interact. energy: 0.737 local terms energy: -78.562284 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -19.109 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: 423 Temperature: 1.050000 Total energy: -261.544489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.544489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.544489 (E_RNA) where: Base-Base interactions energy: -165.914 where: short stacking energy: -78.471 Base-Backbone interact. energy: -0.166 local terms energy: -95.464566 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -283.574717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.574717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.574717 (E_RNA) where: Base-Base interactions energy: -198.069 where: short stacking energy: -76.077 Base-Backbone interact. energy: -0.049 local terms energy: -85.457028 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -22.923 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: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -208.684875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.684875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.684875 (E_RNA) where: Base-Base interactions energy: -136.046 where: short stacking energy: -51.445 Base-Backbone interact. energy: -0.001 local terms energy: -72.638082 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -120.915260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.915260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.915260 (E_RNA) where: Base-Base interactions energy: -77.311 where: short stacking energy: -30.783 Base-Backbone interact. energy: 0.425 local terms energy: -44.029210 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -6.695 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: 2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -92.630760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.630760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.630760 (E_RNA) where: Base-Base interactions energy: -40.447 where: short stacking energy: -25.209 Base-Backbone interact. energy: -0.188 local terms energy: -51.996135 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: -0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -90.853395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.853395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.853395 (E_RNA) where: Base-Base interactions energy: -32.885 where: short stacking energy: -31.530 Base-Backbone interact. energy: -0.290 local terms energy: -57.678220 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -11.195 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -2.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -90.098551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.098551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.098551 (E_RNA) where: Base-Base interactions energy: -39.861 where: short stacking energy: -35.216 Base-Backbone interact. energy: -0.320 local terms energy: -49.917606 where: bonds (distance) C4'-P energy: -10.449 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -301.172593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.172593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.172593 (E_RNA) where: Base-Base interactions energy: -207.799 where: short stacking energy: -87.889 Base-Backbone interact. energy: -0.001 local terms energy: -93.372732 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -287.695655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.695655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.695655 (E_RNA) where: Base-Base interactions energy: -196.323 where: short stacking energy: -91.706 Base-Backbone interact. energy: -0.001 local terms energy: -91.371272 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -276.861182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.861182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.861182 (E_RNA) where: Base-Base interactions energy: -185.909 where: short stacking energy: -86.604 Base-Backbone interact. energy: -0.000 local terms energy: -90.951982 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -13.088 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: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -242.033451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.033451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.033451 (E_RNA) where: Base-Base interactions energy: -161.702 where: short stacking energy: -68.693 Base-Backbone interact. energy: -0.433 local terms energy: -79.898056 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -276.679868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.679868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.679868 (E_RNA) where: Base-Base interactions energy: -184.572 where: short stacking energy: -79.260 Base-Backbone interact. energy: 0.003 local terms energy: -92.111021 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -26.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -207.619979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.619979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.619979 (E_RNA) where: Base-Base interactions energy: -147.697 where: short stacking energy: -49.453 Base-Backbone interact. energy: 2.543 local terms energy: -62.466102 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -8.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -145.955373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.955373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.955373 (E_RNA) where: Base-Base interactions energy: -81.191 where: short stacking energy: -41.447 Base-Backbone interact. energy: -0.162 local terms energy: -64.602245 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -11.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -116.131428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.131428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.131428 (E_RNA) where: Base-Base interactions energy: -62.202 where: short stacking energy: -43.325 Base-Backbone interact. energy: -0.201 local terms energy: -53.728386 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -102.278266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.278266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.278266 (E_RNA) where: Base-Base interactions energy: -36.832 where: short stacking energy: -36.518 Base-Backbone interact. energy: -0.425 local terms energy: -65.020930 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -96.096475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.096475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.096475 (E_RNA) where: Base-Base interactions energy: -34.204 where: short stacking energy: -28.882 Base-Backbone interact. energy: -0.177 local terms energy: -61.715481 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -298.958188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.958188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.958188 (E_RNA) where: Base-Base interactions energy: -203.413 where: short stacking energy: -80.594 Base-Backbone interact. energy: -0.246 local terms energy: -95.299322 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -280.987967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.987967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.987967 (E_RNA) where: Base-Base interactions energy: -191.880 where: short stacking energy: -88.974 Base-Backbone interact. energy: -0.000 local terms energy: -89.108195 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -24.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -293.579933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.579933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.579933 (E_RNA) where: Base-Base interactions energy: -203.711 where: short stacking energy: -93.175 Base-Backbone interact. energy: 0.842 local terms energy: -90.711409 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -272.404509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.404509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.404509 (E_RNA) where: Base-Base interactions energy: -184.719 where: short stacking energy: -84.577 Base-Backbone interact. energy: -0.007 local terms energy: -87.678030 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -22.070 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: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -258.266783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.266783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.266783 (E_RNA) where: Base-Base interactions energy: -173.477 where: short stacking energy: -75.969 Base-Backbone interact. energy: -0.094 local terms energy: -84.695844 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -178.279149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.279149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.279149 (E_RNA) where: Base-Base interactions energy: -111.240 where: short stacking energy: -63.243 Base-Backbone interact. energy: -0.093 local terms energy: -66.946011 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -13.835 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: 425 Temperature: 1.200000 Total energy: -198.812198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.812198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.812198 (E_RNA) where: Base-Base interactions energy: -129.424 where: short stacking energy: -56.969 Base-Backbone interact. energy: -0.069 local terms energy: -69.319177 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -94.891877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.891877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.891877 (E_RNA) where: Base-Base interactions energy: -35.672 where: short stacking energy: -30.375 Base-Backbone interact. energy: -0.104 local terms energy: -59.115131 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -94.824906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.824906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.824906 (E_RNA) where: Base-Base interactions energy: -44.484 where: short stacking energy: -16.148 Base-Backbone interact. energy: 0.816 local terms energy: -51.156176 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -3.603 tors. eta vs tors. theta energy: -0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -92.155394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.155394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.155394 (E_RNA) where: Base-Base interactions energy: -34.767 where: short stacking energy: -34.767 Base-Backbone interact. energy: -0.274 local terms energy: -57.114433 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -5.132 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: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -289.760637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.760637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.760637 (E_RNA) where: Base-Base interactions energy: -194.217 where: short stacking energy: -79.656 Base-Backbone interact. energy: -0.027 local terms energy: -95.515877 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -297.606774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.606774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.606774 (E_RNA) where: Base-Base interactions energy: -202.300 where: short stacking energy: -79.726 Base-Backbone interact. energy: -0.216 local terms energy: -95.090130 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -273.948700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.948700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.948700 (E_RNA) where: Base-Base interactions energy: -191.564 where: short stacking energy: -77.018 Base-Backbone interact. energy: -0.343 local terms energy: -82.042607 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -284.860339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.860339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.860339 (E_RNA) where: Base-Base interactions energy: -189.660 where: short stacking energy: -87.396 Base-Backbone interact. energy: 1.116 local terms energy: -96.317049 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -268.191555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.191555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.191555 (E_RNA) where: Base-Base interactions energy: -185.676 where: short stacking energy: -76.374 Base-Backbone interact. energy: -0.002 local terms energy: -82.514221 where: bonds (distance) C4'-P energy: -7.576 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -24.371 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: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -180.788615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.788615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.788615 (E_RNA) where: Base-Base interactions energy: -102.243 where: short stacking energy: -45.603 Base-Backbone interact. energy: -0.159 local terms energy: -78.386340 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -15.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -195.801119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.801119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.801119 (E_RNA) where: Base-Base interactions energy: -121.471 where: short stacking energy: -54.887 Base-Backbone interact. energy: 0.435 local terms energy: -74.765634 where: bonds (distance) C4'-P energy: -10.673 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -10.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -117.770604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.770604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.770604 (E_RNA) where: Base-Base interactions energy: -50.663 where: short stacking energy: -44.559 Base-Backbone interact. energy: -0.256 local terms energy: -66.852248 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -94.349476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.349476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.349476 (E_RNA) where: Base-Base interactions energy: -39.245 where: short stacking energy: -25.050 Base-Backbone interact. energy: -0.891 local terms energy: -54.213093 where: bonds (distance) C4'-P energy: -8.535 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -0.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -82.968235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.968235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.968235 (E_RNA) where: Base-Base interactions energy: -30.953 where: short stacking energy: -30.953 Base-Backbone interact. energy: 1.354 local terms energy: -53.369856 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: 2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -287.767515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.767515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.767515 (E_RNA) where: Base-Base interactions energy: -190.424 where: short stacking energy: -84.410 Base-Backbone interact. energy: -1.210 local terms energy: -96.133792 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -298.970196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.970196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.970196 (E_RNA) where: Base-Base interactions energy: -210.844 where: short stacking energy: -94.369 Base-Backbone interact. energy: -0.921 local terms energy: -87.205516 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -282.677953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.677953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.677953 (E_RNA) where: Base-Base interactions energy: -192.216 where: short stacking energy: -73.058 Base-Backbone interact. energy: -0.416 local terms energy: -90.046187 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -282.114143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.114143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.114143 (E_RNA) where: Base-Base interactions energy: -193.547 where: short stacking energy: -85.009 Base-Backbone interact. energy: -0.002 local terms energy: -88.564297 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -242.973996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.973996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.973996 (E_RNA) where: Base-Base interactions energy: -159.989 where: short stacking energy: -75.844 Base-Backbone interact. energy: -0.412 local terms energy: -82.572281 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -19.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -200.398843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.398843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.398843 (E_RNA) where: Base-Base interactions energy: -130.361 where: short stacking energy: -55.309 Base-Backbone interact. energy: -0.106 local terms energy: -69.931271 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: -17.039 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: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -173.696650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.696650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.696650 (E_RNA) where: Base-Base interactions energy: -103.540 where: short stacking energy: -50.765 Base-Backbone interact. energy: 5.241 local terms energy: -75.398094 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -14.967 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: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -94.981403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.981403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.981403 (E_RNA) where: Base-Base interactions energy: -47.087 where: short stacking energy: -36.317 Base-Backbone interact. energy: -0.613 local terms energy: -47.282011 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -95.761504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.761504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.761504 (E_RNA) where: Base-Base interactions energy: -39.199 where: short stacking energy: -30.397 Base-Backbone interact. energy: -0.089 local terms energy: -56.474008 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -90.624135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.624135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.624135 (E_RNA) where: Base-Base interactions energy: -34.245 where: short stacking energy: -24.383 Base-Backbone interact. energy: -0.083 local terms energy: -56.296246 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: 0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -298.801722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.801722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.801722 (E_RNA) where: Base-Base interactions energy: -207.021 where: short stacking energy: -90.133 Base-Backbone interact. energy: -0.385 local terms energy: -91.396413 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -295.491997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.491997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.491997 (E_RNA) where: Base-Base interactions energy: -197.006 where: short stacking energy: -91.065 Base-Backbone interact. energy: -0.004 local terms energy: -98.482162 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -294.239275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.239275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.239275 (E_RNA) where: Base-Base interactions energy: -204.312 where: short stacking energy: -91.872 Base-Backbone interact. energy: -0.009 local terms energy: -89.918612 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -13.849 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: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -287.089038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.089038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.089038 (E_RNA) where: Base-Base interactions energy: -207.031 where: short stacking energy: -83.518 Base-Backbone interact. energy: 0.043 local terms energy: -80.101370 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -24.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -232.960490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.960490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.960490 (E_RNA) where: Base-Base interactions energy: -155.220 where: short stacking energy: -68.347 Base-Backbone interact. energy: -0.129 local terms energy: -77.611756 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -19.873 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: 428 Temperature: 1.150000 Total energy: -177.620615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.620615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.620615 (E_RNA) where: Base-Base interactions energy: -104.922 where: short stacking energy: -44.381 Base-Backbone interact. energy: -0.368 local terms energy: -72.330666 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -9.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -177.993087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.993087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.993087 (E_RNA) where: Base-Base interactions energy: -101.341 where: short stacking energy: -55.122 Base-Backbone interact. energy: -0.021 local terms energy: -76.630490 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -16.078 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: 428 Temperature: 1.250000 Total energy: -98.159611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.159611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.159611 (E_RNA) where: Base-Base interactions energy: -42.114 where: short stacking energy: -29.550 Base-Backbone interact. energy: -1.060 local terms energy: -54.985204 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: 4.319 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: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -91.001337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.001337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.001337 (E_RNA) where: Base-Base interactions energy: -31.175 where: short stacking energy: -22.226 Base-Backbone interact. energy: -0.181 local terms energy: -59.645856 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -2.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -92.416600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.416600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.416600 (E_RNA) where: Base-Base interactions energy: -32.591 where: short stacking energy: -32.591 Base-Backbone interact. energy: -0.540 local terms energy: -59.285338 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -297.163133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.163133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.163133 (E_RNA) where: Base-Base interactions energy: -208.646 where: short stacking energy: -85.488 Base-Backbone interact. energy: -1.047 local terms energy: -87.470227 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -293.242587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.242587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.242587 (E_RNA) where: Base-Base interactions energy: -204.483 where: short stacking energy: -90.388 Base-Backbone interact. energy: -0.006 local terms energy: -88.753317 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -288.964591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.964591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.964591 (E_RNA) where: Base-Base interactions energy: -196.937 where: short stacking energy: -86.932 Base-Backbone interact. energy: -0.403 local terms energy: -91.624446 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -296.011063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.011063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.011063 (E_RNA) where: Base-Base interactions energy: -210.476 where: short stacking energy: -90.075 Base-Backbone interact. energy: -0.514 local terms energy: -85.020243 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -26.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -261.284307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.284307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.284307 (E_RNA) where: Base-Base interactions energy: -181.244 where: short stacking energy: -72.007 Base-Backbone interact. energy: -0.035 local terms energy: -80.005791 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -17.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -156.333055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.333055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.333055 (E_RNA) where: Base-Base interactions energy: -83.542 where: short stacking energy: -39.244 Base-Backbone interact. energy: -0.148 local terms energy: -72.643719 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -9.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -193.360981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.360981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.360981 (E_RNA) where: Base-Base interactions energy: -114.280 where: short stacking energy: -53.327 Base-Backbone interact. energy: -0.108 local terms energy: -78.973404 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -88.513879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.513879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.513879 (E_RNA) where: Base-Base interactions energy: -28.276 where: short stacking energy: -24.036 Base-Backbone interact. energy: -0.241 local terms energy: -59.996399 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -12.155 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -1.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -93.795509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.795509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.795509 (E_RNA) where: Base-Base interactions energy: -36.687 where: short stacking energy: -36.490 Base-Backbone interact. energy: -0.196 local terms energy: -56.913254 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -86.440799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.440799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.440799 (E_RNA) where: Base-Base interactions energy: -26.698 where: short stacking energy: -26.661 Base-Backbone interact. energy: 1.446 local terms energy: -61.189144 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: 0.366 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: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -292.515849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.515849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.515849 (E_RNA) where: Base-Base interactions energy: -199.493 where: short stacking energy: -87.184 Base-Backbone interact. energy: -0.153 local terms energy: -92.869420 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -25.970 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: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -299.304478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.304478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.304478 (E_RNA) where: Base-Base interactions energy: -215.064 where: short stacking energy: -93.708 Base-Backbone interact. energy: -0.002 local terms energy: -84.239059 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -283.717263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.717263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.717263 (E_RNA) where: Base-Base interactions energy: -187.898 where: short stacking energy: -80.602 Base-Backbone interact. energy: -0.188 local terms energy: -95.630943 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -287.545600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.545600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.545600 (E_RNA) where: Base-Base interactions energy: -198.365 where: short stacking energy: -88.484 Base-Backbone interact. energy: -0.006 local terms energy: -89.175282 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -255.228526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.228526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.228526 (E_RNA) where: Base-Base interactions energy: -171.854 where: short stacking energy: -72.569 Base-Backbone interact. energy: -0.686 local terms energy: -82.687954 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -175.197542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.197542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.197542 (E_RNA) where: Base-Base interactions energy: -103.234 where: short stacking energy: -45.902 Base-Backbone interact. energy: -0.196 local terms energy: -71.766956 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -11.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -197.692278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.692278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.692278 (E_RNA) where: Base-Base interactions energy: -130.728 where: short stacking energy: -66.430 Base-Backbone interact. energy: 1.106 local terms energy: -68.069636 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -6.192 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -103.316263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.316263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.316263 (E_RNA) where: Base-Base interactions energy: -44.125 where: short stacking energy: -44.125 Base-Backbone interact. energy: -0.382 local terms energy: -58.809835 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -9.876 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -4.669 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: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -98.418369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.418369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.418369 (E_RNA) where: Base-Base interactions energy: -43.620 where: short stacking energy: -29.379 Base-Backbone interact. energy: -0.454 local terms energy: -54.344423 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -11.326 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -2.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -79.013120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.013120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.013120 (E_RNA) where: Base-Base interactions energy: -18.050 where: short stacking energy: -17.209 Base-Backbone interact. energy: 0.264 local terms energy: -61.227514 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -4.832 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: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -298.078145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.078145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.078145 (E_RNA) where: Base-Base interactions energy: -205.375 where: short stacking energy: -93.191 Base-Backbone interact. energy: -0.257 local terms energy: -92.446555 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -304.541769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.541769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.541769 (E_RNA) where: Base-Base interactions energy: -208.809 where: short stacking energy: -84.581 Base-Backbone interact. energy: -0.350 local terms energy: -95.383002 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -268.867363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.867363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.867363 (E_RNA) where: Base-Base interactions energy: -190.108 where: short stacking energy: -76.953 Base-Backbone interact. energy: -0.986 local terms energy: -77.773186 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -278.581647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.581647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.581647 (E_RNA) where: Base-Base interactions energy: -195.973 where: short stacking energy: -90.446 Base-Backbone interact. energy: -0.068 local terms energy: -82.540098 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -21.925 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: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -260.878407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.878407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.878407 (E_RNA) where: Base-Base interactions energy: -184.173 where: short stacking energy: -79.398 Base-Backbone interact. energy: -0.016 local terms energy: -76.688909 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -180.444677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.444677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.444677 (E_RNA) where: Base-Base interactions energy: -110.998 where: short stacking energy: -50.010 Base-Backbone interact. energy: -0.330 local terms energy: -69.116418 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -9.229 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: 431 Temperature: 1.200000 Total energy: -202.847423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.847423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.847423 (E_RNA) where: Base-Base interactions energy: -131.220 where: short stacking energy: -59.346 Base-Backbone interact. energy: -0.138 local terms energy: -71.489809 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -12.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -98.750662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.750662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.750662 (E_RNA) where: Base-Base interactions energy: -44.009 where: short stacking energy: -32.592 Base-Backbone interact. energy: 1.258 local terms energy: -55.999831 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: 0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -85.499448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.499448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.499448 (E_RNA) where: Base-Base interactions energy: -34.205 where: short stacking energy: -33.251 Base-Backbone interact. energy: -0.195 local terms energy: -51.099171 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -4.881 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: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -102.534193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.534193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.534193 (E_RNA) where: Base-Base interactions energy: -46.932 where: short stacking energy: -37.392 Base-Backbone interact. energy: -0.229 local terms energy: -55.373136 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -5.024 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -306.475247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.475247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.475247 (E_RNA) where: Base-Base interactions energy: -215.104 where: short stacking energy: -90.834 Base-Backbone interact. energy: -0.021 local terms energy: -91.350762 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -26.148 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -303.088968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.088968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.088968 (E_RNA) where: Base-Base interactions energy: -207.176 where: short stacking energy: -86.579 Base-Backbone interact. energy: -0.003 local terms energy: -95.909475 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -293.894854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.894854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.894854 (E_RNA) where: Base-Base interactions energy: -199.760 where: short stacking energy: -85.407 Base-Backbone interact. energy: -0.503 local terms energy: -93.632507 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -264.788842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.788842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.788842 (E_RNA) where: Base-Base interactions energy: -183.947 where: short stacking energy: -73.371 Base-Backbone interact. energy: -0.393 local terms energy: -80.448681 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -5.080 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -264.902869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.902869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.902869 (E_RNA) where: Base-Base interactions energy: -177.956 where: short stacking energy: -70.265 Base-Backbone interact. energy: -0.156 local terms energy: -86.790746 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -23.214 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: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -186.189165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.189165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.189165 (E_RNA) where: Base-Base interactions energy: -120.305 where: short stacking energy: -51.482 Base-Backbone interact. energy: -0.276 local terms energy: -65.608055 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -187.504927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.504927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.504927 (E_RNA) where: Base-Base interactions energy: -108.270 where: short stacking energy: -48.640 Base-Backbone interact. energy: -0.091 local terms energy: -79.144098 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -11.153 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: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -102.068227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.068227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.068227 (E_RNA) where: Base-Base interactions energy: -44.125 where: short stacking energy: -28.819 Base-Backbone interact. energy: -0.357 local terms energy: -57.586247 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: 3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -99.625362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.625362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.625362 (E_RNA) where: Base-Base interactions energy: -42.504 where: short stacking energy: -36.164 Base-Backbone interact. energy: -0.327 local terms energy: -56.794970 where: bonds (distance) C4'-P energy: -8.782 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -89.096179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.096179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.096179 (E_RNA) where: Base-Base interactions energy: -28.014 where: short stacking energy: -26.576 Base-Backbone interact. energy: -0.015 local terms energy: -61.067415 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -299.735442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.735442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.735442 (E_RNA) where: Base-Base interactions energy: -199.921 where: short stacking energy: -86.547 Base-Backbone interact. energy: -0.032 local terms energy: -99.781894 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -297.193882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.193882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.193882 (E_RNA) where: Base-Base interactions energy: -201.350 where: short stacking energy: -89.669 Base-Backbone interact. energy: -0.002 local terms energy: -95.841843 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -23.808 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: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -283.354871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.354871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.354871 (E_RNA) where: Base-Base interactions energy: -198.343 where: short stacking energy: -87.630 Base-Backbone interact. energy: -1.018 local terms energy: -83.994435 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -26.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -272.376940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.376940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.376940 (E_RNA) where: Base-Base interactions energy: -190.144 where: short stacking energy: -67.760 Base-Backbone interact. energy: -2.177 local terms energy: -80.055445 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -262.621356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.621356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.621356 (E_RNA) where: Base-Base interactions energy: -180.629 where: short stacking energy: -74.179 Base-Backbone interact. energy: -0.662 local terms energy: -81.329802 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -167.812964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.812964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.812964 (E_RNA) where: Base-Base interactions energy: -99.837 where: short stacking energy: -41.898 Base-Backbone interact. energy: -0.726 local terms energy: -67.249518 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -137.752201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.752201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.752201 (E_RNA) where: Base-Base interactions energy: -78.742 where: short stacking energy: -37.344 Base-Backbone interact. energy: -0.433 local terms energy: -58.577353 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -5.726 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: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -94.281347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.281347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.281347 (E_RNA) where: Base-Base interactions energy: -34.671 where: short stacking energy: -34.671 Base-Backbone interact. energy: -0.179 local terms energy: -59.431707 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -2.373 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: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -97.023906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.023906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.023906 (E_RNA) where: Base-Base interactions energy: -36.700 where: short stacking energy: -19.270 Base-Backbone interact. energy: -0.226 local terms energy: -60.098045 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: 1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -91.963898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.963898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.963898 (E_RNA) where: Base-Base interactions energy: -33.417 where: short stacking energy: -33.417 Base-Backbone interact. energy: -0.410 local terms energy: -58.136629 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -4.226 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: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -297.687942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.687942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.687942 (E_RNA) where: Base-Base interactions energy: -205.521 where: short stacking energy: -80.550 Base-Backbone interact. energy: 0.402 local terms energy: -92.568439 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -297.089159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.089159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.089159 (E_RNA) where: Base-Base interactions energy: -206.320 where: short stacking energy: -87.371 Base-Backbone interact. energy: -0.349 local terms energy: -90.420689 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -285.924596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.924596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.924596 (E_RNA) where: Base-Base interactions energy: -191.325 where: short stacking energy: -85.132 Base-Backbone interact. energy: -0.029 local terms energy: -94.571175 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -291.534305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.534305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.534305 (E_RNA) where: Base-Base interactions energy: -199.724 where: short stacking energy: -89.363 Base-Backbone interact. energy: -0.386 local terms energy: -91.424859 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -25.998 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: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -273.893561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.893561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.893561 (E_RNA) where: Base-Base interactions energy: -180.815 where: short stacking energy: -87.331 Base-Backbone interact. energy: -0.046 local terms energy: -93.032273 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -29.096 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: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -163.959944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.959944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.959944 (E_RNA) where: Base-Base interactions energy: -98.595 where: short stacking energy: -46.643 Base-Backbone interact. energy: -0.119 local terms energy: -65.246263 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -3.192 tors. eta vs tors. theta energy: -13.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -108.239494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.239494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.239494 (E_RNA) where: Base-Base interactions energy: -47.626 where: short stacking energy: -47.570 Base-Backbone interact. energy: -0.267 local terms energy: -60.346286 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -122.389472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.389472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.389472 (E_RNA) where: Base-Base interactions energy: -48.908 where: short stacking energy: -31.882 Base-Backbone interact. energy: -1.046 local terms energy: -72.435159 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -94.867607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.867607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.867607 (E_RNA) where: Base-Base interactions energy: -34.435 where: short stacking energy: -33.480 Base-Backbone interact. energy: -0.204 local terms energy: -60.228275 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -91.886736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.886736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.886736 (E_RNA) where: Base-Base interactions energy: -33.495 where: short stacking energy: -31.300 Base-Backbone interact. energy: -0.059 local terms energy: -58.333060 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -286.532851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.532851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.532851 (E_RNA) where: Base-Base interactions energy: -192.746 where: short stacking energy: -91.332 Base-Backbone interact. energy: -0.311 local terms energy: -93.476144 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -287.563658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.563658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.563658 (E_RNA) where: Base-Base interactions energy: -194.487 where: short stacking energy: -85.526 Base-Backbone interact. energy: -0.022 local terms energy: -93.054309 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -283.188247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.188247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.188247 (E_RNA) where: Base-Base interactions energy: -198.643 where: short stacking energy: -80.552 Base-Backbone interact. energy: -0.025 local terms energy: -84.520121 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -24.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -283.164430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.164430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.164430 (E_RNA) where: Base-Base interactions energy: -190.344 where: short stacking energy: -86.125 Base-Backbone interact. energy: -0.040 local terms energy: -92.780167 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -257.247992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.247992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.247992 (E_RNA) where: Base-Base interactions energy: -173.275 where: short stacking energy: -83.602 Base-Backbone interact. energy: -0.011 local terms energy: -83.962364 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -179.085721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.085721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.085721 (E_RNA) where: Base-Base interactions energy: -118.021 where: short stacking energy: -52.445 Base-Backbone interact. energy: -0.554 local terms energy: -60.510559 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -11.673 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -10.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -113.340192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.340192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.340192 (E_RNA) where: Base-Base interactions energy: -51.119 where: short stacking energy: -36.760 Base-Backbone interact. energy: -0.122 local terms energy: -62.099722 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -1.904 tors. eta vs tors. theta energy: -11.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -108.307343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.307343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.307343 (E_RNA) where: Base-Base interactions energy: -44.076 where: short stacking energy: -44.076 Base-Backbone interact. energy: -0.187 local terms energy: -64.044149 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -5.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -98.882752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.882752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.882752 (E_RNA) where: Base-Base interactions energy: -47.247 where: short stacking energy: -40.949 Base-Backbone interact. energy: -0.203 local terms energy: -51.432419 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -2.725 tors. eta vs tors. theta energy: -6.580 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: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -87.305315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.305315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.305315 (E_RNA) where: Base-Base interactions energy: -29.304 where: short stacking energy: -26.797 Base-Backbone interact. energy: -0.615 local terms energy: -57.386696 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -5.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -294.059886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.059886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.059886 (E_RNA) where: Base-Base interactions energy: -195.931 where: short stacking energy: -87.299 Base-Backbone interact. energy: -0.319 local terms energy: -97.809406 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -24.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -285.457765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.457765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.457765 (E_RNA) where: Base-Base interactions energy: -196.233 where: short stacking energy: -78.231 Base-Backbone interact. energy: -0.015 local terms energy: -89.209356 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -284.827933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.827933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.827933 (E_RNA) where: Base-Base interactions energy: -194.712 where: short stacking energy: -92.031 Base-Backbone interact. energy: -0.047 local terms energy: -90.069567 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -275.659065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.659065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.659065 (E_RNA) where: Base-Base interactions energy: -187.809 where: short stacking energy: -80.769 Base-Backbone interact. energy: 0.291 local terms energy: -88.141190 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -24.585 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: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -261.495138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.495138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.495138 (E_RNA) where: Base-Base interactions energy: -178.372 where: short stacking energy: -76.222 Base-Backbone interact. energy: -0.993 local terms energy: -82.130326 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -208.357600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.357600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.357600 (E_RNA) where: Base-Base interactions energy: -126.976 where: short stacking energy: -55.189 Base-Backbone interact. energy: -0.133 local terms energy: -81.248071 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -13.861 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: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -127.172807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.172807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.172807 (E_RNA) where: Base-Base interactions energy: -59.719 where: short stacking energy: -47.365 Base-Backbone interact. energy: -0.194 local terms energy: -67.259463 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -101.781022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.781022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.781022 (E_RNA) where: Base-Base interactions energy: -42.322 where: short stacking energy: -33.826 Base-Backbone interact. energy: -0.182 local terms energy: -59.276112 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -11.029 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -9.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -98.591341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.591341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.591341 (E_RNA) where: Base-Base interactions energy: -36.749 where: short stacking energy: -24.118 Base-Backbone interact. energy: 1.132 local terms energy: -62.974214 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -86.392748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.392748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.392748 (E_RNA) where: Base-Base interactions energy: -30.184 where: short stacking energy: -28.099 Base-Backbone interact. energy: 0.639 local terms energy: -56.847943 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -301.737470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.737470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.737470 (E_RNA) where: Base-Base interactions energy: -204.803 where: short stacking energy: -94.586 Base-Backbone interact. energy: -0.008 local terms energy: -96.926744 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -15.754 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: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -289.537844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.537844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.537844 (E_RNA) where: Base-Base interactions energy: -191.531 where: short stacking energy: -92.377 Base-Backbone interact. energy: -1.340 local terms energy: -96.666686 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -289.822249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.822249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.822249 (E_RNA) where: Base-Base interactions energy: -200.908 where: short stacking energy: -92.972 Base-Backbone interact. energy: -0.001 local terms energy: -88.913382 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -26.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -273.080729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.080729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.080729 (E_RNA) where: Base-Base interactions energy: -178.046 where: short stacking energy: -80.759 Base-Backbone interact. energy: -0.815 local terms energy: -94.220193 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -275.743079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.743079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.743079 (E_RNA) where: Base-Base interactions energy: -193.258 where: short stacking energy: -87.805 Base-Backbone interact. energy: -0.031 local terms energy: -82.454777 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -9.458 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: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -207.057661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.057661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.057661 (E_RNA) where: Base-Base interactions energy: -133.317 where: short stacking energy: -69.918 Base-Backbone interact. energy: -0.024 local terms energy: -73.717018 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -109.859557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.859557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.859557 (E_RNA) where: Base-Base interactions energy: -55.026 where: short stacking energy: -38.079 Base-Backbone interact. energy: -0.426 local terms energy: -54.407453 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -0.303 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -98.856536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.856536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.856536 (E_RNA) where: Base-Base interactions energy: -32.005 where: short stacking energy: -25.123 Base-Backbone interact. energy: -0.705 local terms energy: -66.145563 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -6.630 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: 437 Temperature: 1.300000 Total energy: -93.776449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.776449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.776449 (E_RNA) where: Base-Base interactions energy: -41.468 where: short stacking energy: -41.468 Base-Backbone interact. energy: -0.037 local terms energy: -52.271363 where: bonds (distance) C4'-P energy: -9.818 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -3.558 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: 437 Temperature: 1.350000 Total energy: -89.235319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.235319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.235319 (E_RNA) where: Base-Base interactions energy: -36.548 where: short stacking energy: -34.920 Base-Backbone interact. energy: -0.082 local terms energy: -52.605704 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -2.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -297.198146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.198146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.198146 (E_RNA) where: Base-Base interactions energy: -207.376 where: short stacking energy: -93.282 Base-Backbone interact. energy: -0.907 local terms energy: -88.915110 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -293.733022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.733022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.733022 (E_RNA) where: Base-Base interactions energy: -203.295 where: short stacking energy: -94.503 Base-Backbone interact. energy: -0.005 local terms energy: -90.433157 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -266.939476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.939476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.939476 (E_RNA) where: Base-Base interactions energy: -180.030 where: short stacking energy: -67.969 Base-Backbone interact. energy: -0.446 local terms energy: -86.463102 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -280.485687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.485687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.485687 (E_RNA) where: Base-Base interactions energy: -193.880 where: short stacking energy: -83.053 Base-Backbone interact. energy: -0.478 local terms energy: -86.127832 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -261.766587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.766587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.766587 (E_RNA) where: Base-Base interactions energy: -173.439 where: short stacking energy: -78.584 Base-Backbone interact. energy: 0.200 local terms energy: -88.527718 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -26.039 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: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -198.500016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.500016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.500016 (E_RNA) where: Base-Base interactions energy: -128.992 where: short stacking energy: -61.038 Base-Backbone interact. energy: -0.385 local terms energy: -69.122364 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -16.299 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: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -112.804631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.804631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.804631 (E_RNA) where: Base-Base interactions energy: -49.798 where: short stacking energy: -43.155 Base-Backbone interact. energy: 0.666 local terms energy: -63.671851 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -98.888192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.888192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.888192 (E_RNA) where: Base-Base interactions energy: -35.512 where: short stacking energy: -35.004 Base-Backbone interact. energy: -0.220 local terms energy: -63.156430 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -12.033 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -91.053731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.053731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.053731 (E_RNA) where: Base-Base interactions energy: -32.049 where: short stacking energy: -28.254 Base-Backbone interact. energy: 0.271 local terms energy: -59.274934 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -92.594411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.594411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.594411 (E_RNA) where: Base-Base interactions energy: -38.259 where: short stacking energy: -38.259 Base-Backbone interact. energy: -0.168 local terms energy: -54.167247 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -294.259318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.259318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.259318 (E_RNA) where: Base-Base interactions energy: -198.861 where: short stacking energy: -87.065 Base-Backbone interact. energy: -0.817 local terms energy: -94.580742 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -12.814 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: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -296.447199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.447199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.447199 (E_RNA) where: Base-Base interactions energy: -202.913 where: short stacking energy: -92.503 Base-Backbone interact. energy: -0.290 local terms energy: -93.243719 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -26.163 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: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -288.249648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.249648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.249648 (E_RNA) where: Base-Base interactions energy: -197.740 where: short stacking energy: -85.882 Base-Backbone interact. energy: -0.107 local terms energy: -90.403088 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -7.739 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: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -285.104222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.104222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.104222 (E_RNA) where: Base-Base interactions energy: -201.240 where: short stacking energy: -81.300 Base-Backbone interact. energy: -0.001 local terms energy: -83.863154 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -278.915018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.915018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.915018 (E_RNA) where: Base-Base interactions energy: -193.122 where: short stacking energy: -85.493 Base-Backbone interact. energy: -0.007 local terms energy: -85.785863 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -214.489950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.489950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.489950 (E_RNA) where: Base-Base interactions energy: -137.677 where: short stacking energy: -56.953 Base-Backbone interact. energy: -0.623 local terms energy: -76.190422 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -17.230 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: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -102.379841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.379841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.379841 (E_RNA) where: Base-Base interactions energy: -38.493 where: short stacking energy: -36.024 Base-Backbone interact. energy: -0.313 local terms energy: -63.574137 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -2.742 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: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -102.908026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.908026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.908026 (E_RNA) where: Base-Base interactions energy: -41.005 where: short stacking energy: -36.556 Base-Backbone interact. energy: -0.174 local terms energy: -61.729134 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -6.073 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: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -101.224601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.224601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.224601 (E_RNA) where: Base-Base interactions energy: -38.923 where: short stacking energy: -38.730 Base-Backbone interact. energy: -0.355 local terms energy: -61.946523 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -83.561695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.561695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.561695 (E_RNA) where: Base-Base interactions energy: -34.830 where: short stacking energy: -26.851 Base-Backbone interact. energy: -0.293 local terms energy: -48.439103 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -12.984 flat angles C4'-P-C4' energy: -9.418 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -297.939528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.939528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.939528 (E_RNA) where: Base-Base interactions energy: -204.356 where: short stacking energy: -95.860 Base-Backbone interact. energy: -0.000 local terms energy: -93.583204 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -26.879 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: 440 Temperature: 0.950000 Total energy: -297.721090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.721090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.721090 (E_RNA) where: Base-Base interactions energy: -201.486 where: short stacking energy: -92.721 Base-Backbone interact. energy: -0.006 local terms energy: -96.228308 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -290.059394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.059394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.059394 (E_RNA) where: Base-Base interactions energy: -199.772 where: short stacking energy: -81.598 Base-Backbone interact. energy: -0.018 local terms energy: -90.269159 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -284.861076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.861076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.861076 (E_RNA) where: Base-Base interactions energy: -194.509 where: short stacking energy: -89.330 Base-Backbone interact. energy: -0.044 local terms energy: -90.307215 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -271.052842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.052842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.052842 (E_RNA) where: Base-Base interactions energy: -177.728 where: short stacking energy: -84.658 Base-Backbone interact. energy: -0.007 local terms energy: -93.317753 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -21.726 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: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -206.154794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.154794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.154794 (E_RNA) where: Base-Base interactions energy: -127.057 where: short stacking energy: -63.678 Base-Backbone interact. energy: -0.100 local terms energy: -78.997628 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -9.152 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: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -115.989324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.989324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.989324 (E_RNA) where: Base-Base interactions energy: -54.987 where: short stacking energy: -53.322 Base-Backbone interact. energy: -0.080 local terms energy: -60.923018 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -10.281 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: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -101.979007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.979007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.979007 (E_RNA) where: Base-Base interactions energy: -36.622 where: short stacking energy: -28.171 Base-Backbone interact. energy: -0.017 local terms energy: -65.340007 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -94.454945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.454945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.454945 (E_RNA) where: Base-Base interactions energy: -40.970 where: short stacking energy: -32.140 Base-Backbone interact. energy: 2.985 local terms energy: -56.470041 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -88.938794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.938794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.938794 (E_RNA) where: Base-Base interactions energy: -34.436 where: short stacking energy: -33.662 Base-Backbone interact. energy: -0.203 local terms energy: -54.300460 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -4.810 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: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -296.486046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.486046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.486046 (E_RNA) where: Base-Base interactions energy: -198.025 where: short stacking energy: -93.901 Base-Backbone interact. energy: -0.002 local terms energy: -98.459501 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -30.416 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: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -289.652510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.652510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.652510 (E_RNA) where: Base-Base interactions energy: -192.110 where: short stacking energy: -87.603 Base-Backbone interact. energy: -0.711 local terms energy: -96.830541 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -289.949166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.949166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.949166 (E_RNA) where: Base-Base interactions energy: -203.844 where: short stacking energy: -85.808 Base-Backbone interact. energy: -0.203 local terms energy: -85.901760 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -274.245403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.245403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.245403 (E_RNA) where: Base-Base interactions energy: -189.844 where: short stacking energy: -85.012 Base-Backbone interact. energy: -0.130 local terms energy: -84.271431 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -279.028864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.028864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.028864 (E_RNA) where: Base-Base interactions energy: -184.862 where: short stacking energy: -84.266 Base-Backbone interact. energy: -0.002 local terms energy: -94.164693 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -112.409934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.409934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.409934 (E_RNA) where: Base-Base interactions energy: -55.334 where: short stacking energy: -36.928 Base-Backbone interact. energy: -0.265 local terms energy: -56.811048 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: 2.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -205.929360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.929360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.929360 (E_RNA) where: Base-Base interactions energy: -139.512 where: short stacking energy: -60.060 Base-Backbone interact. energy: -0.023 local terms energy: -66.394520 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: -14.553 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: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -113.622635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.622635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.622635 (E_RNA) where: Base-Base interactions energy: -53.081 where: short stacking energy: -38.399 Base-Backbone interact. energy: -0.277 local terms energy: -60.265224 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -8.739 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: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -96.023358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.023358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.023358 (E_RNA) where: Base-Base interactions energy: -36.158 where: short stacking energy: -32.746 Base-Backbone interact. energy: -0.022 local terms energy: -59.843201 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -11.458 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -10.264 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: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -85.599744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.599744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.599744 (E_RNA) where: Base-Base interactions energy: -34.514 where: short stacking energy: -24.876 Base-Backbone interact. energy: -0.403 local terms energy: -50.682967 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: 1.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -299.911075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.911075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.911075 (E_RNA) where: Base-Base interactions energy: -205.973 where: short stacking energy: -91.348 Base-Backbone interact. energy: 0.891 local terms energy: -94.828977 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -25.621 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: 442 Temperature: 0.950000 Total energy: -283.879192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.879192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.879192 (E_RNA) where: Base-Base interactions energy: -192.690 where: short stacking energy: -83.189 Base-Backbone interact. energy: -0.216 local terms energy: -90.973165 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -290.204857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.204857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.204857 (E_RNA) where: Base-Base interactions energy: -206.490 where: short stacking energy: -85.039 Base-Backbone interact. energy: -0.001 local terms energy: -83.714254 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -269.910100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.910100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.910100 (E_RNA) where: Base-Base interactions energy: -178.517 where: short stacking energy: -80.119 Base-Backbone interact. energy: 0.023 local terms energy: -91.415500 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -269.538814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.538814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.538814 (E_RNA) where: Base-Base interactions energy: -178.262 where: short stacking energy: -79.912 Base-Backbone interact. energy: -0.098 local terms energy: -91.178744 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -24.517 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: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -119.948924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.948924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.948924 (E_RNA) where: Base-Base interactions energy: -62.415 where: short stacking energy: -52.881 Base-Backbone interact. energy: -0.017 local terms energy: -57.517012 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -9.039 flat angles P-C4'-P energy: -4.992 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -203.402134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.402134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.402134 (E_RNA) where: Base-Base interactions energy: -137.077 where: short stacking energy: -59.502 Base-Backbone interact. energy: -0.507 local terms energy: -65.818061 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -12.307 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: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -101.077807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.077807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.077807 (E_RNA) where: Base-Base interactions energy: -58.551 where: short stacking energy: -35.015 Base-Backbone interact. energy: 0.374 local terms energy: -42.901253 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -9.668 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: 3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -96.850347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.850347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.850347 (E_RNA) where: Base-Base interactions energy: -36.348 where: short stacking energy: -30.065 Base-Backbone interact. energy: -1.167 local terms energy: -59.335296 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -4.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -91.201208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.201208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.201208 (E_RNA) where: Base-Base interactions energy: -27.894 where: short stacking energy: -27.894 Base-Backbone interact. energy: -0.189 local terms energy: -63.117387 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -298.015032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.015032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.015032 (E_RNA) where: Base-Base interactions energy: -202.976 where: short stacking energy: -92.414 Base-Backbone interact. energy: -0.290 local terms energy: -94.748532 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -296.737591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.737591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.737591 (E_RNA) where: Base-Base interactions energy: -196.258 where: short stacking energy: -84.848 Base-Backbone interact. energy: -0.280 local terms energy: -100.199552 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -289.706192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.706192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.706192 (E_RNA) where: Base-Base interactions energy: -195.875 where: short stacking energy: -93.126 Base-Backbone interact. energy: -0.906 local terms energy: -92.925492 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -26.157 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: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -273.922593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.922593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.922593 (E_RNA) where: Base-Base interactions energy: -192.061 where: short stacking energy: -80.755 Base-Backbone interact. energy: -0.012 local terms energy: -81.849905 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -11.286 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: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -283.903934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.903934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.903934 (E_RNA) where: Base-Base interactions energy: -187.855 where: short stacking energy: -81.594 Base-Backbone interact. energy: -0.000 local terms energy: -96.048550 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -197.185634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.185634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.185634 (E_RNA) where: Base-Base interactions energy: -134.152 where: short stacking energy: -58.477 Base-Backbone interact. energy: 0.940 local terms energy: -63.973192 where: bonds (distance) C4'-P energy: -11.841 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -12.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -104.431405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.431405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.431405 (E_RNA) where: Base-Base interactions energy: -43.967 where: short stacking energy: -44.067 Base-Backbone interact. energy: -1.074 local terms energy: -59.389835 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -8.319 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -10.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -89.784161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.784161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.784161 (E_RNA) where: Base-Base interactions energy: -30.884 where: short stacking energy: -29.708 Base-Backbone interact. energy: -0.064 local terms energy: -58.836942 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: 1.060 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: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -95.240951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.240951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.240951 (E_RNA) where: Base-Base interactions energy: -40.724 where: short stacking energy: -40.107 Base-Backbone interact. energy: -0.038 local terms energy: -54.479638 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -4.029 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -78.934227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.934227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.934227 (E_RNA) where: Base-Base interactions energy: -30.161 where: short stacking energy: -30.161 Base-Backbone interact. energy: -0.221 local terms energy: -48.551676 where: bonds (distance) C4'-P energy: -7.163 bonds (distance) P-C4' energy: -12.770 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -2.353 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: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -297.562374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.562374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.562374 (E_RNA) where: Base-Base interactions energy: -201.871 where: short stacking energy: -88.542 Base-Backbone interact. energy: -0.002 local terms energy: -95.689209 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -294.725384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.725384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.725384 (E_RNA) where: Base-Base interactions energy: -195.947 where: short stacking energy: -91.866 Base-Backbone interact. energy: -1.045 local terms energy: -97.733609 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -14.274 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: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -284.215456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.215456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.215456 (E_RNA) where: Base-Base interactions energy: -193.381 where: short stacking energy: -87.727 Base-Backbone interact. energy: -0.005 local terms energy: -90.829471 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -289.135988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.135988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.135988 (E_RNA) where: Base-Base interactions energy: -193.903 where: short stacking energy: -83.825 Base-Backbone interact. energy: -0.004 local terms energy: -95.228795 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -267.373212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.373212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.373212 (E_RNA) where: Base-Base interactions energy: -182.174 where: short stacking energy: -85.010 Base-Backbone interact. energy: -0.013 local terms energy: -85.186082 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -23.982 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: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -207.093259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.093259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.093259 (E_RNA) where: Base-Base interactions energy: -126.331 where: short stacking energy: -58.054 Base-Backbone interact. energy: -0.519 local terms energy: -80.243397 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -101.534291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.534291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.534291 (E_RNA) where: Base-Base interactions energy: -44.282 where: short stacking energy: -40.937 Base-Backbone interact. energy: -0.062 local terms energy: -57.190450 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -4.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -99.697211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.697211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.697211 (E_RNA) where: Base-Base interactions energy: -53.427 where: short stacking energy: -26.079 Base-Backbone interact. energy: -0.141 local terms energy: -46.128979 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: 3.419 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: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -87.322020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.322020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.322020 (E_RNA) where: Base-Base interactions energy: -33.219 where: short stacking energy: -25.410 Base-Backbone interact. energy: -0.275 local terms energy: -53.827833 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: 1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -86.782585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.782585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.782585 (E_RNA) where: Base-Base interactions energy: -26.937 where: short stacking energy: -26.937 Base-Backbone interact. energy: -0.306 local terms energy: -59.539347 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -301.892310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.892310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.892310 (E_RNA) where: Base-Base interactions energy: -206.610 where: short stacking energy: -93.582 Base-Backbone interact. energy: -0.012 local terms energy: -95.270961 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -299.905920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.905920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.905920 (E_RNA) where: Base-Base interactions energy: -208.145 where: short stacking energy: -76.286 Base-Backbone interact. energy: -1.078 local terms energy: -90.682897 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -12.321 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: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -291.589363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.589363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.589363 (E_RNA) where: Base-Base interactions energy: -197.892 where: short stacking energy: -88.825 Base-Backbone interact. energy: -0.924 local terms energy: -92.773588 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -285.732675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.732675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.732675 (E_RNA) where: Base-Base interactions energy: -189.677 where: short stacking energy: -85.620 Base-Backbone interact. energy: -0.058 local terms energy: -95.997633 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -253.908955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.908955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.908955 (E_RNA) where: Base-Base interactions energy: -168.900 where: short stacking energy: -70.327 Base-Backbone interact. energy: -0.059 local terms energy: -84.950115 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -207.136837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.136837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.136837 (E_RNA) where: Base-Base interactions energy: -132.109 where: short stacking energy: -68.106 Base-Backbone interact. energy: -0.169 local terms energy: -74.859354 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -15.793 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: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -109.737581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.737581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.737581 (E_RNA) where: Base-Base interactions energy: -41.652 where: short stacking energy: -33.707 Base-Backbone interact. energy: -0.132 local terms energy: -67.952810 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -7.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -127.661295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.661295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.661295 (E_RNA) where: Base-Base interactions energy: -68.962 where: short stacking energy: -36.057 Base-Backbone interact. energy: -0.189 local terms energy: -58.510340 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -9.975 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -7.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -88.431110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.431110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.431110 (E_RNA) where: Base-Base interactions energy: -32.335 where: short stacking energy: -30.980 Base-Backbone interact. energy: -0.244 local terms energy: -55.852314 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -92.140024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.140024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.140024 (E_RNA) where: Base-Base interactions energy: -39.575 where: short stacking energy: -29.537 Base-Backbone interact. energy: 1.955 local terms energy: -54.519219 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -12.143 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -4.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -288.227049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.227049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.227049 (E_RNA) where: Base-Base interactions energy: -199.566 where: short stacking energy: -73.681 Base-Backbone interact. energy: -0.055 local terms energy: -88.606718 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -20.527 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: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -296.445503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.445503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.445503 (E_RNA) where: Base-Base interactions energy: -197.381 where: short stacking energy: -90.184 Base-Backbone interact. energy: 0.109 local terms energy: -99.173518 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -281.661002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.661002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.661002 (E_RNA) where: Base-Base interactions energy: -186.920 where: short stacking energy: -84.238 Base-Backbone interact. energy: -0.486 local terms energy: -94.255120 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -27.742 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: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -288.665834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.665834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.665834 (E_RNA) where: Base-Base interactions energy: -190.922 where: short stacking energy: -79.861 Base-Backbone interact. energy: 0.504 local terms energy: -98.248189 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -25.797 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: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -239.417141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.417141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.417141 (E_RNA) where: Base-Base interactions energy: -155.315 where: short stacking energy: -68.872 Base-Backbone interact. energy: -0.112 local terms energy: -83.990312 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -208.562172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.562172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.562172 (E_RNA) where: Base-Base interactions energy: -143.597 where: short stacking energy: -65.971 Base-Backbone interact. energy: -0.206 local terms energy: -64.758938 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -13.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -114.272111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.272111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.272111 (E_RNA) where: Base-Base interactions energy: -54.127 where: short stacking energy: -40.496 Base-Backbone interact. energy: -0.208 local terms energy: -59.937743 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -97.224078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.224078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.224078 (E_RNA) where: Base-Base interactions energy: -32.762 where: short stacking energy: -24.477 Base-Backbone interact. energy: -0.030 local terms energy: -64.432121 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -83.498177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.498177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.498177 (E_RNA) where: Base-Base interactions energy: -25.958 where: short stacking energy: -24.465 Base-Backbone interact. energy: 0.256 local terms energy: -57.795889 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: 0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -95.135505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.135505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.135505 (E_RNA) where: Base-Base interactions energy: -35.887 where: short stacking energy: -35.887 Base-Backbone interact. energy: -0.144 local terms energy: -59.104359 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -304.298907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.298907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.298907 (E_RNA) where: Base-Base interactions energy: -210.480 where: short stacking energy: -87.882 Base-Backbone interact. energy: -0.000 local terms energy: -93.818517 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -296.790394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.790394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.790394 (E_RNA) where: Base-Base interactions energy: -200.952 where: short stacking energy: -90.477 Base-Backbone interact. energy: 0.144 local terms energy: -95.982476 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -285.337503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.337503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.337503 (E_RNA) where: Base-Base interactions energy: -197.295 where: short stacking energy: -92.967 Base-Backbone interact. energy: -0.404 local terms energy: -87.638387 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -26.821 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: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -276.685013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.685013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.685013 (E_RNA) where: Base-Base interactions energy: -187.364 where: short stacking energy: -84.025 Base-Backbone interact. energy: -0.043 local terms energy: -89.277782 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -229.795326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.795326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.795326 (E_RNA) where: Base-Base interactions energy: -159.035 where: short stacking energy: -59.441 Base-Backbone interact. energy: -0.150 local terms energy: -70.610777 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -12.171 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: 447 Temperature: 1.150000 Total energy: -210.728087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.728087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.728087 (E_RNA) where: Base-Base interactions energy: -132.552 where: short stacking energy: -55.335 Base-Backbone interact. energy: -0.164 local terms energy: -78.012296 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -108.735439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.735439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.735439 (E_RNA) where: Base-Base interactions energy: -48.245 where: short stacking energy: -30.495 Base-Backbone interact. energy: -0.255 local terms energy: -60.235430 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -9.554 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -3.672 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: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -96.595800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.595800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.595800 (E_RNA) where: Base-Base interactions energy: -41.557 where: short stacking energy: -27.755 Base-Backbone interact. energy: -1.001 local terms energy: -54.037684 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: 3.472 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: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -88.406864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.406864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.406864 (E_RNA) where: Base-Base interactions energy: -28.182 where: short stacking energy: -26.995 Base-Backbone interact. energy: -0.344 local terms energy: -59.881527 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: 1.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -92.879663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.879663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.879663 (E_RNA) where: Base-Base interactions energy: -33.929 where: short stacking energy: -33.929 Base-Backbone interact. energy: -0.168 local terms energy: -58.782354 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -308.762336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.762336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.762336 (E_RNA) where: Base-Base interactions energy: -217.396 where: short stacking energy: -91.224 Base-Backbone interact. energy: -0.606 local terms energy: -90.760000 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -25.371 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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -292.085109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.085109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.085109 (E_RNA) where: Base-Base interactions energy: -197.414 where: short stacking energy: -89.803 Base-Backbone interact. energy: -0.017 local terms energy: -94.654003 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -26.622 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: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -280.887036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.887036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.887036 (E_RNA) where: Base-Base interactions energy: -187.240 where: short stacking energy: -87.547 Base-Backbone interact. energy: -0.011 local terms energy: -93.636438 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -26.378 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: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -269.601024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.601024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.601024 (E_RNA) where: Base-Base interactions energy: -188.111 where: short stacking energy: -92.605 Base-Backbone interact. energy: -0.001 local terms energy: -81.488953 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -230.554651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.554651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.554651 (E_RNA) where: Base-Base interactions energy: -149.415 where: short stacking energy: -62.812 Base-Backbone interact. energy: 0.367 local terms energy: -81.506526 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -203.646955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.646955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.646955 (E_RNA) where: Base-Base interactions energy: -127.495 where: short stacking energy: -54.019 Base-Backbone interact. energy: -0.136 local terms energy: -76.015356 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -9.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -116.661782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.661782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.661782 (E_RNA) where: Base-Base interactions energy: -47.774 where: short stacking energy: -41.522 Base-Backbone interact. energy: -0.570 local terms energy: -68.318213 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -107.940852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.940852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.940852 (E_RNA) where: Base-Base interactions energy: -44.722 where: short stacking energy: -30.146 Base-Backbone interact. energy: -0.631 local terms energy: -62.587307 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -5.059 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: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -86.582040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.582040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.582040 (E_RNA) where: Base-Base interactions energy: -31.283 where: short stacking energy: -31.283 Base-Backbone interact. energy: -0.157 local terms energy: -55.141841 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -82.585363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.585363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.585363 (E_RNA) where: Base-Base interactions energy: -25.543 where: short stacking energy: -25.543 Base-Backbone interact. energy: -0.071 local terms energy: -56.971267 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -301.004856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.004856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.004856 (E_RNA) where: Base-Base interactions energy: -210.005 where: short stacking energy: -83.706 Base-Backbone interact. energy: -0.478 local terms energy: -90.521909 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -290.823541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.823541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.823541 (E_RNA) where: Base-Base interactions energy: -194.853 where: short stacking energy: -88.644 Base-Backbone interact. energy: -0.001 local terms energy: -95.969322 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -283.639006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.639006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.639006 (E_RNA) where: Base-Base interactions energy: -189.830 where: short stacking energy: -84.085 Base-Backbone interact. energy: -0.001 local terms energy: -93.808242 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -27.368 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: 449 Temperature: 1.050000 Total energy: -236.009651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.009651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.009651 (E_RNA) where: Base-Base interactions energy: -154.174 where: short stacking energy: -68.989 Base-Backbone interact. energy: -0.015 local terms energy: -81.821219 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -17.065 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: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -277.526593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.526593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.526593 (E_RNA) where: Base-Base interactions energy: -190.995 where: short stacking energy: -85.205 Base-Backbone interact. energy: -0.030 local terms energy: -86.502131 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -201.928865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.928865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.928865 (E_RNA) where: Base-Base interactions energy: -134.330 where: short stacking energy: -65.098 Base-Backbone interact. energy: -0.499 local terms energy: -67.099191 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -13.479 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: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -112.868921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.868921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.868921 (E_RNA) where: Base-Base interactions energy: -51.788 where: short stacking energy: -41.918 Base-Backbone interact. energy: -0.096 local terms energy: -60.984471 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -7.883 flat angles P-C4'-P energy: -5.343 tors. eta vs tors. theta energy: -11.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -102.132524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.132524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.132524 (E_RNA) where: Base-Base interactions energy: -48.351 where: short stacking energy: -48.351 Base-Backbone interact. energy: -0.101 local terms energy: -53.680571 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -11.199 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: 1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -94.001298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.001298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.001298 (E_RNA) where: Base-Base interactions energy: -36.557 where: short stacking energy: -33.049 Base-Backbone interact. energy: 1.501 local terms energy: -58.945716 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: 2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -81.737295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.737295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.737295 (E_RNA) where: Base-Base interactions energy: -32.966 where: short stacking energy: -25.889 Base-Backbone interact. energy: -0.079 local terms energy: -48.692041 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: 4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -296.653078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.653078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.653078 (E_RNA) where: Base-Base interactions energy: -205.026 where: short stacking energy: -94.677 Base-Backbone interact. energy: -0.000 local terms energy: -91.627061 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -286.351254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.351254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.351254 (E_RNA) where: Base-Base interactions energy: -195.330 where: short stacking energy: -89.791 Base-Backbone interact. energy: -0.004 local terms energy: -91.017476 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -280.832544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.832544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.832544 (E_RNA) where: Base-Base interactions energy: -188.995 where: short stacking energy: -87.543 Base-Backbone interact. energy: -0.003 local terms energy: -91.833864 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -250.054064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.054064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.054064 (E_RNA) where: Base-Base interactions energy: -164.672 where: short stacking energy: -77.025 Base-Backbone interact. energy: -0.265 local terms energy: -85.116911 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -21.098 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: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -275.446685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.446685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.446685 (E_RNA) where: Base-Base interactions energy: -185.643 where: short stacking energy: -79.281 Base-Backbone interact. energy: -0.042 local terms energy: -89.761990 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -230.294956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.294956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.294956 (E_RNA) where: Base-Base interactions energy: -152.864 where: short stacking energy: -56.493 Base-Backbone interact. energy: -1.234 local terms energy: -76.196607 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -109.039306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.039306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.039306 (E_RNA) where: Base-Base interactions energy: -44.125 where: short stacking energy: -44.125 Base-Backbone interact. energy: -0.010 local terms energy: -64.904302 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -9.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -101.807870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.807870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.807870 (E_RNA) where: Base-Base interactions energy: -43.011 where: short stacking energy: -37.414 Base-Backbone interact. energy: -0.395 local terms energy: -58.401560 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -3.987 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: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -142.065574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.065574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.065574 (E_RNA) where: Base-Base interactions energy: -79.773 where: short stacking energy: -44.730 Base-Backbone interact. energy: -1.107 local terms energy: -61.185790 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -10.307 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -5.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -99.156376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.156376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.156376 (E_RNA) where: Base-Base interactions energy: -36.314 where: short stacking energy: -27.519 Base-Backbone interact. energy: -0.138 local terms energy: -62.704488 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -284.307213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.307213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.307213 (E_RNA) where: Base-Base interactions energy: -193.690 where: short stacking energy: -92.298 Base-Backbone interact. energy: -0.027 local terms energy: -90.590758 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -290.613764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.613764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.613764 (E_RNA) where: Base-Base interactions energy: -192.569 where: short stacking energy: -93.330 Base-Backbone interact. energy: -2.378 local terms energy: -95.667188 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -289.001843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.001843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.001843 (E_RNA) where: Base-Base interactions energy: -202.437 where: short stacking energy: -90.106 Base-Backbone interact. energy: -0.045 local terms energy: -86.520249 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -24.914 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: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -287.290655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.290655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.290655 (E_RNA) where: Base-Base interactions energy: -192.919 where: short stacking energy: -83.136 Base-Backbone interact. energy: -0.014 local terms energy: -94.357003 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -243.762990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.762990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.762990 (E_RNA) where: Base-Base interactions energy: -164.189 where: short stacking energy: -78.551 Base-Backbone interact. energy: -0.006 local terms energy: -79.567724 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -21.686 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: 451 Temperature: 1.150000 Total energy: -217.819118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.819118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.819118 (E_RNA) where: Base-Base interactions energy: -145.517 where: short stacking energy: -64.747 Base-Backbone interact. energy: 0.091 local terms energy: -72.393147 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -14.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -109.244232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.244232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.244232 (E_RNA) where: Base-Base interactions energy: -45.775 where: short stacking energy: -43.341 Base-Backbone interact. energy: -0.052 local terms energy: -63.417500 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -148.533445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.533445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.533445 (E_RNA) where: Base-Base interactions energy: -93.059 where: short stacking energy: -43.867 Base-Backbone interact. energy: -0.997 local terms energy: -54.477618 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -4.092 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: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -102.765576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.765576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.765576 (E_RNA) where: Base-Base interactions energy: -42.201 where: short stacking energy: -42.301 Base-Backbone interact. energy: -0.148 local terms energy: -60.416715 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -10.559 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: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -93.980212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.980212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.980212 (E_RNA) where: Base-Base interactions energy: -33.435 where: short stacking energy: -32.775 Base-Backbone interact. energy: -0.092 local terms energy: -60.453204 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -8.943 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -288.167070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.167070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.167070 (E_RNA) where: Base-Base interactions energy: -192.097 where: short stacking energy: -94.250 Base-Backbone interact. energy: -0.026 local terms energy: -96.043996 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -15.094 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: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -279.134262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.134262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.134262 (E_RNA) where: Base-Base interactions energy: -188.893 where: short stacking energy: -83.704 Base-Backbone interact. energy: -0.061 local terms energy: -90.180739 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -294.810723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.810723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.810723 (E_RNA) where: Base-Base interactions energy: -197.976 where: short stacking energy: -88.254 Base-Backbone interact. energy: -0.030 local terms energy: -96.805110 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -26.463 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: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -281.520177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.520177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.520177 (E_RNA) where: Base-Base interactions energy: -187.475 where: short stacking energy: -84.755 Base-Backbone interact. energy: -0.001 local terms energy: -94.045139 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -244.192937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.192937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.192937 (E_RNA) where: Base-Base interactions energy: -165.446 where: short stacking energy: -62.470 Base-Backbone interact. energy: -0.353 local terms energy: -78.394589 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -16.474 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: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -202.340135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.340135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.340135 (E_RNA) where: Base-Base interactions energy: -135.140 where: short stacking energy: -55.931 Base-Backbone interact. energy: -0.616 local terms energy: -66.583984 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -8.255 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: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -150.566463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.566463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.566463 (E_RNA) where: Base-Base interactions energy: -90.672 where: short stacking energy: -40.440 Base-Backbone interact. energy: -1.312 local terms energy: -58.583110 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -2.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -103.347062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.347062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.347062 (E_RNA) where: Base-Base interactions energy: -29.314 where: short stacking energy: -21.589 Base-Backbone interact. energy: 0.199 local terms energy: -74.232419 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -8.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -103.770725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.770725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.770725 (E_RNA) where: Base-Base interactions energy: -46.832 where: short stacking energy: -31.326 Base-Backbone interact. energy: 0.331 local terms energy: -57.269437 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -100.018175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.018175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.018175 (E_RNA) where: Base-Base interactions energy: -42.759 where: short stacking energy: -40.340 Base-Backbone interact. energy: 0.281 local terms energy: -57.539825 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -279.826582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.826582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.826582 (E_RNA) where: Base-Base interactions energy: -187.785 where: short stacking energy: -78.148 Base-Backbone interact. energy: 0.415 local terms energy: -92.456380 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -295.357977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.357977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.357977 (E_RNA) where: Base-Base interactions energy: -197.590 where: short stacking energy: -88.926 Base-Backbone interact. energy: -0.002 local terms energy: -97.765422 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -25.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -294.554777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.554777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.554777 (E_RNA) where: Base-Base interactions energy: -199.580 where: short stacking energy: -93.269 Base-Backbone interact. energy: -0.039 local terms energy: -94.935723 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -287.134446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.134446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.134446 (E_RNA) where: Base-Base interactions energy: -198.709 where: short stacking energy: -92.802 Base-Backbone interact. energy: 1.365 local terms energy: -89.790946 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -23.647 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: 453 Temperature: 1.100000 Total energy: -273.588391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.588391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.588391 (E_RNA) where: Base-Base interactions energy: -178.387 where: short stacking energy: -84.325 Base-Backbone interact. energy: -0.096 local terms energy: -95.105386 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -212.393921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.393921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.393921 (E_RNA) where: Base-Base interactions energy: -142.136 where: short stacking energy: -62.463 Base-Backbone interact. energy: -0.368 local terms energy: -69.889551 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -8.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -108.064831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.064831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.064831 (E_RNA) where: Base-Base interactions energy: -42.291 where: short stacking energy: -36.222 Base-Backbone interact. energy: -1.461 local terms energy: -64.313301 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -105.614691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.614691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.614691 (E_RNA) where: Base-Base interactions energy: -42.942 where: short stacking energy: -42.645 Base-Backbone interact. energy: -0.034 local terms energy: -62.638223 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -13.206 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: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -92.325220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.325220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.325220 (E_RNA) where: Base-Base interactions energy: -30.282 where: short stacking energy: -26.392 Base-Backbone interact. energy: -0.221 local terms energy: -61.822523 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -88.625664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.625664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.625664 (E_RNA) where: Base-Base interactions energy: -31.777 where: short stacking energy: -31.566 Base-Backbone interact. energy: -0.072 local terms energy: -56.777202 where: bonds (distance) C4'-P energy: -7.945 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -300.852833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.852833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.852833 (E_RNA) where: Base-Base interactions energy: -205.310 where: short stacking energy: -95.956 Base-Backbone interact. energy: -0.618 local terms energy: -94.924219 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -27.067 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: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -281.793687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.793687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.793687 (E_RNA) where: Base-Base interactions energy: -191.991 where: short stacking energy: -91.775 Base-Backbone interact. energy: -0.000 local terms energy: -89.802371 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -284.219312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.219312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.219312 (E_RNA) where: Base-Base interactions energy: -190.350 where: short stacking energy: -87.331 Base-Backbone interact. energy: 0.181 local terms energy: -94.049530 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -278.912856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.912856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.912856 (E_RNA) where: Base-Base interactions energy: -183.191 where: short stacking energy: -81.745 Base-Backbone interact. energy: -0.025 local terms energy: -95.696384 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -276.431758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.431758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.431758 (E_RNA) where: Base-Base interactions energy: -182.745 where: short stacking energy: -83.615 Base-Backbone interact. energy: 1.985 local terms energy: -95.672023 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -209.624968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.624968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.624968 (E_RNA) where: Base-Base interactions energy: -142.322 where: short stacking energy: -62.371 Base-Backbone interact. energy: -0.234 local terms energy: -67.068117 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -12.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -104.821984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.821984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.821984 (E_RNA) where: Base-Base interactions energy: -35.746 where: short stacking energy: -35.746 Base-Backbone interact. energy: -0.174 local terms energy: -68.901347 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -96.147482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.147482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.147482 (E_RNA) where: Base-Base interactions energy: -38.323 where: short stacking energy: -33.720 Base-Backbone interact. energy: -0.024 local terms energy: -57.800141 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -2.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -94.717413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.717413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.717413 (E_RNA) where: Base-Base interactions energy: -37.678 where: short stacking energy: -27.624 Base-Backbone interact. energy: -0.832 local terms energy: -56.207601 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -91.056969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.056969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.056969 (E_RNA) where: Base-Base interactions energy: -30.652 where: short stacking energy: -30.652 Base-Backbone interact. energy: -0.179 local terms energy: -60.225482 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -6.830 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -297.180456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.180456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.180456 (E_RNA) where: Base-Base interactions energy: -202.070 where: short stacking energy: -91.223 Base-Backbone interact. energy: -0.045 local terms energy: -95.065544 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -300.321372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.321372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.321372 (E_RNA) where: Base-Base interactions energy: -203.192 where: short stacking energy: -79.508 Base-Backbone interact. energy: -0.091 local terms energy: -97.038181 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -26.260 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: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -277.576169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.576169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.576169 (E_RNA) where: Base-Base interactions energy: -190.960 where: short stacking energy: -91.716 Base-Backbone interact. energy: -0.041 local terms energy: -86.575590 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -13.317 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: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -290.877788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.877788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.877788 (E_RNA) where: Base-Base interactions energy: -194.157 where: short stacking energy: -92.136 Base-Backbone interact. energy: -0.359 local terms energy: -96.362439 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -16.297 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: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -266.317019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.317019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.317019 (E_RNA) where: Base-Base interactions energy: -181.216 where: short stacking energy: -85.140 Base-Backbone interact. energy: -0.021 local terms energy: -85.079904 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -214.583565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.583565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.583565 (E_RNA) where: Base-Base interactions energy: -136.289 where: short stacking energy: -66.870 Base-Backbone interact. energy: -0.037 local terms energy: -78.258068 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -112.414728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.414728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.414728 (E_RNA) where: Base-Base interactions energy: -46.368 where: short stacking energy: -41.055 Base-Backbone interact. energy: -0.146 local terms energy: -65.900125 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -7.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -143.021717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.021717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.021717 (E_RNA) where: Base-Base interactions energy: -87.972 where: short stacking energy: -50.602 Base-Backbone interact. energy: -0.077 local terms energy: -54.972589 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -120.225479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.225479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.225479 (E_RNA) where: Base-Base interactions energy: -57.671 where: short stacking energy: -27.196 Base-Backbone interact. energy: -0.484 local terms energy: -62.070430 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -110.622869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.622869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.622869 (E_RNA) where: Base-Base interactions energy: -53.022 where: short stacking energy: -26.628 Base-Backbone interact. energy: -0.515 local terms energy: -57.085301 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: 2.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -294.306314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.306314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.306314 (E_RNA) where: Base-Base interactions energy: -199.808 where: short stacking energy: -86.575 Base-Backbone interact. energy: -0.001 local terms energy: -94.497337 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -299.798989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.798989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.798989 (E_RNA) where: Base-Base interactions energy: -207.866 where: short stacking energy: -85.445 Base-Backbone interact. energy: -0.001 local terms energy: -91.932418 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -27.537 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: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -282.001532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.001532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.001532 (E_RNA) where: Base-Base interactions energy: -188.758 where: short stacking energy: -82.152 Base-Backbone interact. energy: -0.280 local terms energy: -92.964139 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -276.929215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.929215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.929215 (E_RNA) where: Base-Base interactions energy: -188.010 where: short stacking energy: -77.003 Base-Backbone interact. energy: -0.024 local terms energy: -88.895487 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -24.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -248.307955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.307955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.307955 (E_RNA) where: Base-Base interactions energy: -166.704 where: short stacking energy: -70.969 Base-Backbone interact. energy: -0.291 local terms energy: -81.313018 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -19.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -210.846187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.846187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.846187 (E_RNA) where: Base-Base interactions energy: -141.480 where: short stacking energy: -58.374 Base-Backbone interact. energy: -0.531 local terms energy: -68.834861 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -179.558653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.558653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.558653 (E_RNA) where: Base-Base interactions energy: -115.959 where: short stacking energy: -55.388 Base-Backbone interact. energy: 5.405 local terms energy: -69.004762 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -14.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -98.749953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.749953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.749953 (E_RNA) where: Base-Base interactions energy: -41.941 where: short stacking energy: -37.675 Base-Backbone interact. energy: -0.158 local terms energy: -56.650596 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -102.592979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.592979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.592979 (E_RNA) where: Base-Base interactions energy: -38.271 where: short stacking energy: -27.889 Base-Backbone interact. energy: -0.261 local terms energy: -64.061276 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -129.313758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.313758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.313758 (E_RNA) where: Base-Base interactions energy: -65.858 where: short stacking energy: -29.793 Base-Backbone interact. energy: -1.369 local terms energy: -62.086204 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -5.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -290.632694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.632694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.632694 (E_RNA) where: Base-Base interactions energy: -197.378 where: short stacking energy: -89.579 Base-Backbone interact. energy: -0.008 local terms energy: -93.247560 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -24.933 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: 457 Temperature: 0.950000 Total energy: -300.112928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.112928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.112928 (E_RNA) where: Base-Base interactions energy: -206.467 where: short stacking energy: -83.775 Base-Backbone interact. energy: -0.013 local terms energy: -93.633245 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -23.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -285.938707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.938707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.938707 (E_RNA) where: Base-Base interactions energy: -197.358 where: short stacking energy: -92.388 Base-Backbone interact. energy: -0.004 local terms energy: -88.576027 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -296.555756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.555756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.555756 (E_RNA) where: Base-Base interactions energy: -207.053 where: short stacking energy: -87.903 Base-Backbone interact. energy: -0.966 local terms energy: -88.536662 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -237.554388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.554388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.554388 (E_RNA) where: Base-Base interactions energy: -160.314 where: short stacking energy: -65.482 Base-Backbone interact. energy: -0.069 local terms energy: -77.172081 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -217.130185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.130185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.130185 (E_RNA) where: Base-Base interactions energy: -143.838 where: short stacking energy: -56.330 Base-Backbone interact. energy: -0.309 local terms energy: -72.983587 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -13.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -155.134277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.134277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.134277 (E_RNA) where: Base-Base interactions energy: -91.193 where: short stacking energy: -49.051 Base-Backbone interact. energy: -0.405 local terms energy: -63.535906 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -11.561 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -10.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -96.598177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.598177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.598177 (E_RNA) where: Base-Base interactions energy: -39.885 where: short stacking energy: -33.860 Base-Backbone interact. energy: -0.372 local terms energy: -56.340789 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -94.311921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.311921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.311921 (E_RNA) where: Base-Base interactions energy: -50.856 where: short stacking energy: -32.668 Base-Backbone interact. energy: -0.176 local terms energy: -43.279705 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -3.885 tors. eta vs tors. theta energy: 3.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -89.098506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.098506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.098506 (E_RNA) where: Base-Base interactions energy: -26.288 where: short stacking energy: -26.288 Base-Backbone interact. energy: -0.635 local terms energy: -62.174839 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: 0.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -299.787246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.787246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.787246 (E_RNA) where: Base-Base interactions energy: -209.515 where: short stacking energy: -84.654 Base-Backbone interact. energy: -0.192 local terms energy: -90.079672 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -23.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -289.275479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.275479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.275479 (E_RNA) where: Base-Base interactions energy: -204.375 where: short stacking energy: -85.751 Base-Backbone interact. energy: -0.001 local terms energy: -84.899730 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -26.648 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: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -289.704752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.704752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.704752 (E_RNA) where: Base-Base interactions energy: -192.412 where: short stacking energy: -90.221 Base-Backbone interact. energy: -0.370 local terms energy: -96.922485 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -284.112916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.112916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.112916 (E_RNA) where: Base-Base interactions energy: -193.524 where: short stacking energy: -81.854 Base-Backbone interact. energy: -0.439 local terms energy: -90.149539 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -16.201 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: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -274.127545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.127545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.127545 (E_RNA) where: Base-Base interactions energy: -193.778 where: short stacking energy: -80.470 Base-Backbone interact. energy: -0.386 local terms energy: -79.963281 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -227.465409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.465409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.465409 (E_RNA) where: Base-Base interactions energy: -144.797 where: short stacking energy: -68.938 Base-Backbone interact. energy: -0.706 local terms energy: -81.961658 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -157.519376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.519376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.519376 (E_RNA) where: Base-Base interactions energy: -84.752 where: short stacking energy: -44.511 Base-Backbone interact. energy: -0.272 local terms energy: -72.494795 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -9.962 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: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -95.410322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.410322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.410322 (E_RNA) where: Base-Base interactions energy: -42.100 where: short stacking energy: -38.773 Base-Backbone interact. energy: -0.137 local terms energy: -53.173029 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: 0.042 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -102.046503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.046503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.046503 (E_RNA) where: Base-Base interactions energy: -43.072 where: short stacking energy: -41.060 Base-Backbone interact. energy: -0.221 local terms energy: -58.753687 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -88.802134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.802134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.802134 (E_RNA) where: Base-Base interactions energy: -32.539 where: short stacking energy: -32.539 Base-Backbone interact. energy: -0.106 local terms energy: -56.157657 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -307.541811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.541811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.541811 (E_RNA) where: Base-Base interactions energy: -211.395 where: short stacking energy: -87.329 Base-Backbone interact. energy: -0.046 local terms energy: -96.100577 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -297.802496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.802496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.802496 (E_RNA) where: Base-Base interactions energy: -200.238 where: short stacking energy: -88.326 Base-Backbone interact. energy: 0.056 local terms energy: -97.621005 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -286.743583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.743583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.743583 (E_RNA) where: Base-Base interactions energy: -193.946 where: short stacking energy: -86.785 Base-Backbone interact. energy: -0.074 local terms energy: -92.723301 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -282.928931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.928931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.928931 (E_RNA) where: Base-Base interactions energy: -190.360 where: short stacking energy: -85.470 Base-Backbone interact. energy: -0.524 local terms energy: -92.045166 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -280.839052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.839052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.839052 (E_RNA) where: Base-Base interactions energy: -187.259 where: short stacking energy: -86.700 Base-Backbone interact. energy: -0.369 local terms energy: -93.211159 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -208.924916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.924916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.924916 (E_RNA) where: Base-Base interactions energy: -140.040 where: short stacking energy: -55.359 Base-Backbone interact. energy: -1.365 local terms energy: -67.519770 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -11.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -152.637238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.637238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.637238 (E_RNA) where: Base-Base interactions energy: -89.636 where: short stacking energy: -49.824 Base-Backbone interact. energy: -0.095 local terms energy: -62.906248 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -9.329 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: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -110.613423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.613423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.613423 (E_RNA) where: Base-Base interactions energy: -49.033 where: short stacking energy: -40.674 Base-Backbone interact. energy: -0.106 local terms energy: -61.473962 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -88.413198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.413198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.413198 (E_RNA) where: Base-Base interactions energy: -31.617 where: short stacking energy: -30.764 Base-Backbone interact. energy: -0.064 local terms energy: -56.732503 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -9.599 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -98.481931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.481931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.481931 (E_RNA) where: Base-Base interactions energy: -42.083 where: short stacking energy: -41.621 Base-Backbone interact. energy: -0.135 local terms energy: -56.263794 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -5.967 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: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -296.143673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.143673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.143673 (E_RNA) where: Base-Base interactions energy: -198.233 where: short stacking energy: -92.000 Base-Backbone interact. energy: -0.003 local terms energy: -97.908472 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -26.528 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: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -295.362199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.362199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.362199 (E_RNA) where: Base-Base interactions energy: -200.106 where: short stacking energy: -86.570 Base-Backbone interact. energy: -0.059 local terms energy: -95.197763 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -289.393637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.393637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.393637 (E_RNA) where: Base-Base interactions energy: -196.522 where: short stacking energy: -93.412 Base-Backbone interact. energy: -0.045 local terms energy: -92.826808 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -263.955582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.955582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.955582 (E_RNA) where: Base-Base interactions energy: -176.782 where: short stacking energy: -73.987 Base-Backbone interact. energy: -0.133 local terms energy: -87.040431 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -268.461707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.461707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.461707 (E_RNA) where: Base-Base interactions energy: -177.693 where: short stacking energy: -77.409 Base-Backbone interact. energy: -0.151 local terms energy: -90.617790 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -226.070701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.070701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.070701 (E_RNA) where: Base-Base interactions energy: -156.016 where: short stacking energy: -59.600 Base-Backbone interact. energy: -1.256 local terms energy: -68.798422 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -158.951489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.951489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.951489 (E_RNA) where: Base-Base interactions energy: -91.106 where: short stacking energy: -40.204 Base-Backbone interact. energy: -0.071 local terms energy: -67.774238 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -10.045 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -10.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -88.055704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.055704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.055704 (E_RNA) where: Base-Base interactions energy: -36.321 where: short stacking energy: -21.912 Base-Backbone interact. energy: 0.776 local terms energy: -52.510229 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -11.060 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -1.900 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: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -85.089292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.089292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.089292 (E_RNA) where: Base-Base interactions energy: -28.775 where: short stacking energy: -27.737 Base-Backbone interact. energy: -0.247 local terms energy: -56.067580 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -0.931 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: 460 Temperature: 1.350000 Total energy: -104.359310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.359310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.359310 (E_RNA) where: Base-Base interactions energy: -48.144 where: short stacking energy: -25.889 Base-Backbone interact. energy: -0.116 local terms energy: -56.099321 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -297.718792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.718792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.718792 (E_RNA) where: Base-Base interactions energy: -198.356 where: short stacking energy: -90.200 Base-Backbone interact. energy: -0.074 local terms energy: -99.288909 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -291.528880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.528880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.528880 (E_RNA) where: Base-Base interactions energy: -194.826 where: short stacking energy: -90.055 Base-Backbone interact. energy: -0.021 local terms energy: -96.682483 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -290.021298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.021298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.021298 (E_RNA) where: Base-Base interactions energy: -204.107 where: short stacking energy: -86.508 Base-Backbone interact. energy: -1.033 local terms energy: -84.880696 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -267.179628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.179628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.179628 (E_RNA) where: Base-Base interactions energy: -181.787 where: short stacking energy: -79.002 Base-Backbone interact. energy: -0.177 local terms energy: -85.215528 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -271.470212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.470212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.470212 (E_RNA) where: Base-Base interactions energy: -183.713 where: short stacking energy: -81.529 Base-Backbone interact. energy: -0.002 local terms energy: -87.755156 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -25.633 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: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -200.233561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.233561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.233561 (E_RNA) where: Base-Base interactions energy: -125.647 where: short stacking energy: -51.361 Base-Backbone interact. energy: -0.199 local terms energy: -74.388128 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -7.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -160.966143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.966143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.966143 (E_RNA) where: Base-Base interactions energy: -95.817 where: short stacking energy: -41.946 Base-Backbone interact. energy: -0.153 local terms energy: -64.996044 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -12.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -105.079599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.079599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.079599 (E_RNA) where: Base-Base interactions energy: -46.682 where: short stacking energy: -42.568 Base-Backbone interact. energy: -0.106 local terms energy: -58.291973 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -98.965619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.965619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.965619 (E_RNA) where: Base-Base interactions energy: -44.928 where: short stacking energy: -34.447 Base-Backbone interact. energy: -0.983 local terms energy: -53.054954 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -80.483116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.483116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.483116 (E_RNA) where: Base-Base interactions energy: -30.369 where: short stacking energy: -30.005 Base-Backbone interact. energy: -0.159 local terms energy: -49.955409 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: 1.751 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: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -300.771004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.771004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.771004 (E_RNA) where: Base-Base interactions energy: -199.252 where: short stacking energy: -91.503 Base-Backbone interact. energy: -0.239 local terms energy: -101.279635 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -293.742003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.742003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.742003 (E_RNA) where: Base-Base interactions energy: -208.321 where: short stacking energy: -91.193 Base-Backbone interact. energy: -0.111 local terms energy: -85.309872 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -12.764 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -292.340334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.340334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.340334 (E_RNA) where: Base-Base interactions energy: -204.110 where: short stacking energy: -81.036 Base-Backbone interact. energy: -0.051 local terms energy: -88.179331 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -24.641 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: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -261.766537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.766537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.766537 (E_RNA) where: Base-Base interactions energy: -182.766 where: short stacking energy: -78.304 Base-Backbone interact. energy: 0.012 local terms energy: -79.012128 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -10.851 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -21.418 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: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -267.149332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.149332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.149332 (E_RNA) where: Base-Base interactions energy: -175.893 where: short stacking energy: -85.859 Base-Backbone interact. energy: -1.679 local terms energy: -89.577884 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -200.611254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.611254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.611254 (E_RNA) where: Base-Base interactions energy: -127.434 where: short stacking energy: -60.794 Base-Backbone interact. energy: -0.151 local terms energy: -73.025955 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -125.168448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.168448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.168448 (E_RNA) where: Base-Base interactions energy: -62.923 where: short stacking energy: -24.532 Base-Backbone interact. energy: -0.875 local terms energy: -61.370476 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -94.916577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.916577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.916577 (E_RNA) where: Base-Base interactions energy: -37.378 where: short stacking energy: -30.409 Base-Backbone interact. energy: -0.398 local terms energy: -57.139888 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -3.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -91.754249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.754249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.754249 (E_RNA) where: Base-Base interactions energy: -35.477 where: short stacking energy: -30.597 Base-Backbone interact. energy: -0.922 local terms energy: -55.355964 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -11.851 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: 0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -94.491641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.491641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.491641 (E_RNA) where: Base-Base interactions energy: -36.679 where: short stacking energy: -30.588 Base-Backbone interact. energy: -0.336 local terms energy: -57.476125 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: 0.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -298.209560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.209560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.209560 (E_RNA) where: Base-Base interactions energy: -200.994 where: short stacking energy: -90.701 Base-Backbone interact. energy: -0.001 local terms energy: -97.214749 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -299.681314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.681314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.681314 (E_RNA) where: Base-Base interactions energy: -206.694 where: short stacking energy: -85.666 Base-Backbone interact. energy: -0.018 local terms energy: -92.969024 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -292.468806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.468806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.468806 (E_RNA) where: Base-Base interactions energy: -201.181 where: short stacking energy: -87.602 Base-Backbone interact. energy: -0.042 local terms energy: -91.246516 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -25.364 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: 463 Temperature: 1.050000 Total energy: -288.095918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.095918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.095918 (E_RNA) where: Base-Base interactions energy: -195.721 where: short stacking energy: -85.837 Base-Backbone interact. energy: -0.221 local terms energy: -92.153947 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -269.924074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.924074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.924074 (E_RNA) where: Base-Base interactions energy: -176.728 where: short stacking energy: -77.729 Base-Backbone interact. energy: -0.023 local terms energy: -93.172967 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -209.654531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.654531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.654531 (E_RNA) where: Base-Base interactions energy: -136.427 where: short stacking energy: -65.247 Base-Backbone interact. energy: -0.965 local terms energy: -72.263083 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -19.067 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: 463 Temperature: 1.200000 Total energy: -113.582186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.582186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.582186 (E_RNA) where: Base-Base interactions energy: -58.499 where: short stacking energy: -49.183 Base-Backbone interact. energy: -0.291 local terms energy: -54.792590 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -10.685 flat angles C4'-P-C4' energy: -10.885 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -92.051153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.051153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.051153 (E_RNA) where: Base-Base interactions energy: -34.730 where: short stacking energy: -31.134 Base-Backbone interact. energy: -0.057 local terms energy: -57.263799 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -4.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -97.366571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.366571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.366571 (E_RNA) where: Base-Base interactions energy: -33.384 where: short stacking energy: -33.384 Base-Backbone interact. energy: 1.616 local terms energy: -65.598838 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -10.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -88.975049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.975049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.975049 (E_RNA) where: Base-Base interactions energy: -27.922 where: short stacking energy: -18.256 Base-Backbone interact. energy: -0.336 local terms energy: -60.716464 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: 2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -300.301170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.301170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.301170 (E_RNA) where: Base-Base interactions energy: -204.800 where: short stacking energy: -86.070 Base-Backbone interact. energy: -0.002 local terms energy: -95.498568 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -25.988 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: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -297.691636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.691636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.691636 (E_RNA) where: Base-Base interactions energy: -201.000 where: short stacking energy: -83.163 Base-Backbone interact. energy: -0.136 local terms energy: -96.555584 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -290.745858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.745858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.745858 (E_RNA) where: Base-Base interactions energy: -198.140 where: short stacking energy: -82.921 Base-Backbone interact. energy: -0.034 local terms energy: -92.572552 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -283.685004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.685004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.685004 (E_RNA) where: Base-Base interactions energy: -203.713 where: short stacking energy: -84.272 Base-Backbone interact. energy: -0.286 local terms energy: -79.685755 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -262.217963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.217963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.217963 (E_RNA) where: Base-Base interactions energy: -184.009 where: short stacking energy: -81.510 Base-Backbone interact. energy: -0.003 local terms energy: -78.206344 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -22.153 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: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -209.459274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.459274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.459274 (E_RNA) where: Base-Base interactions energy: -135.292 where: short stacking energy: -53.555 Base-Backbone interact. energy: -0.300 local terms energy: -73.867152 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -12.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -107.384392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.384392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.384392 (E_RNA) where: Base-Base interactions energy: -43.409 where: short stacking energy: -43.126 Base-Backbone interact. energy: -0.006 local terms energy: -63.969433 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -4.301 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: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -86.818572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.818572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.818572 (E_RNA) where: Base-Base interactions energy: -37.604 where: short stacking energy: -34.463 Base-Backbone interact. energy: -0.989 local terms energy: -48.225555 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -11.346 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: 3.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -105.090584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.090584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.090584 (E_RNA) where: Base-Base interactions energy: -43.929 where: short stacking energy: -34.982 Base-Backbone interact. energy: -0.335 local terms energy: -60.825996 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -7.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -120.395138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.395138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.395138 (E_RNA) where: Base-Base interactions energy: -60.702 where: short stacking energy: -33.124 Base-Backbone interact. energy: 0.471 local terms energy: -60.163443 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -299.832484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.832484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.832484 (E_RNA) where: Base-Base interactions energy: -207.137 where: short stacking energy: -95.340 Base-Backbone interact. energy: -0.001 local terms energy: -92.694524 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -302.622659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.622659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.622659 (E_RNA) where: Base-Base interactions energy: -214.683 where: short stacking energy: -90.841 Base-Backbone interact. energy: -0.015 local terms energy: -87.924028 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -24.484 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: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -297.442177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.442177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.442177 (E_RNA) where: Base-Base interactions energy: -204.943 where: short stacking energy: -81.775 Base-Backbone interact. energy: 1.193 local terms energy: -93.692175 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -275.146868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.146868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.146868 (E_RNA) where: Base-Base interactions energy: -197.184 where: short stacking energy: -84.684 Base-Backbone interact. energy: 0.001 local terms energy: -77.964297 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -285.880161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.880161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.880161 (E_RNA) where: Base-Base interactions energy: -197.031 where: short stacking energy: -80.829 Base-Backbone interact. energy: -0.018 local terms energy: -88.831359 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -212.799374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.799374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.799374 (E_RNA) where: Base-Base interactions energy: -138.254 where: short stacking energy: -62.264 Base-Backbone interact. energy: -0.168 local terms energy: -74.377998 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -100.971976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.971976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.971976 (E_RNA) where: Base-Base interactions energy: -30.191 where: short stacking energy: -23.384 Base-Backbone interact. energy: -1.249 local terms energy: -69.532159 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -116.259942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.259942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.259942 (E_RNA) where: Base-Base interactions energy: -61.346 where: short stacking energy: -33.229 Base-Backbone interact. energy: -1.215 local terms energy: -53.699398 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -1.772 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: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -123.464971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.464971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.464971 (E_RNA) where: Base-Base interactions energy: -69.216 where: short stacking energy: -45.703 Base-Backbone interact. energy: -0.084 local terms energy: -54.164430 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -155.806985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.806985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.806985 (E_RNA) where: Base-Base interactions energy: -97.402 where: short stacking energy: -42.649 Base-Backbone interact. energy: -0.104 local terms energy: -58.300912 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -304.064777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.064777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.064777 (E_RNA) where: Base-Base interactions energy: -204.951 where: short stacking energy: -95.028 Base-Backbone interact. energy: -0.002 local terms energy: -99.112205 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -26.797 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: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -293.459489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.459489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.459489 (E_RNA) where: Base-Base interactions energy: -204.608 where: short stacking energy: -80.894 Base-Backbone interact. energy: -0.052 local terms energy: -88.799090 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -23.951 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: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -293.577217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.577217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.577217 (E_RNA) where: Base-Base interactions energy: -204.967 where: short stacking energy: -87.461 Base-Backbone interact. energy: 1.242 local terms energy: -89.851924 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -273.635084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.635084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.635084 (E_RNA) where: Base-Base interactions energy: -179.624 where: short stacking energy: -84.877 Base-Backbone interact. energy: -1.057 local terms energy: -92.954351 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -23.957 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: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -274.583877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.583877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.583877 (E_RNA) where: Base-Base interactions energy: -193.279 where: short stacking energy: -83.131 Base-Backbone interact. energy: -0.243 local terms energy: -81.061815 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -10.780 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: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -211.548002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.548002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.548002 (E_RNA) where: Base-Base interactions energy: -137.932 where: short stacking energy: -63.660 Base-Backbone interact. energy: 0.471 local terms energy: -74.086882 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -3.757 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -109.386554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.386554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.386554 (E_RNA) where: Base-Base interactions energy: -48.834 where: short stacking energy: -36.317 Base-Backbone interact. energy: -0.200 local terms energy: -60.351955 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -3.033 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: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -96.940364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.940364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.940364 (E_RNA) where: Base-Base interactions energy: -41.162 where: short stacking energy: -38.650 Base-Backbone interact. energy: -0.165 local terms energy: -55.613282 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -7.073 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -148.786783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.786783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.786783 (E_RNA) where: Base-Base interactions energy: -96.519 where: short stacking energy: -43.176 Base-Backbone interact. energy: -0.073 local terms energy: -52.194678 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -8.742 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -4.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -120.586104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.586104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.586104 (E_RNA) where: Base-Base interactions energy: -64.744 where: short stacking energy: -34.412 Base-Backbone interact. energy: -0.942 local terms energy: -54.900290 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: 1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -296.841681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.841681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.841681 (E_RNA) where: Base-Base interactions energy: -199.348 where: short stacking energy: -88.981 Base-Backbone interact. energy: -0.006 local terms energy: -97.488343 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -293.119141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.119141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.119141 (E_RNA) where: Base-Base interactions energy: -200.999 where: short stacking energy: -87.526 Base-Backbone interact. energy: -0.000 local terms energy: -92.119433 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -25.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -289.427288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.427288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.427288 (E_RNA) where: Base-Base interactions energy: -204.115 where: short stacking energy: -85.526 Base-Backbone interact. energy: -0.155 local terms energy: -85.157612 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -287.046995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.046995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.046995 (E_RNA) where: Base-Base interactions energy: -200.505 where: short stacking energy: -83.635 Base-Backbone interact. energy: -0.633 local terms energy: -85.909837 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -268.582351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.582351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.582351 (E_RNA) where: Base-Base interactions energy: -187.162 where: short stacking energy: -78.267 Base-Backbone interact. energy: -0.262 local terms energy: -81.158222 where: bonds (distance) C4'-P energy: -10.181 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -209.434875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.434875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.434875 (E_RNA) where: Base-Base interactions energy: -136.066 where: short stacking energy: -61.955 Base-Backbone interact. energy: -0.148 local terms energy: -73.220833 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -95.848346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.848346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.848346 (E_RNA) where: Base-Base interactions energy: -37.847 where: short stacking energy: -37.847 Base-Backbone interact. energy: -0.120 local terms energy: -57.881800 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -130.227238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.227238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.227238 (E_RNA) where: Base-Base interactions energy: -75.720 where: short stacking energy: -34.285 Base-Backbone interact. energy: -0.243 local terms energy: -54.264585 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -94.850179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.850179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.850179 (E_RNA) where: Base-Base interactions energy: -40.103 where: short stacking energy: -28.864 Base-Backbone interact. energy: -0.422 local terms energy: -54.325734 where: bonds (distance) C4'-P energy: -9.552 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -2.240 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: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -89.895658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.895658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.895658 (E_RNA) where: Base-Base interactions energy: -26.640 where: short stacking energy: -19.414 Base-Backbone interact. energy: -0.149 local terms energy: -63.106409 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -5.322 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: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -303.568554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.568554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.568554 (E_RNA) where: Base-Base interactions energy: -213.424 where: short stacking energy: -90.371 Base-Backbone interact. energy: -0.001 local terms energy: -90.143652 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -289.532870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.532870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.532870 (E_RNA) where: Base-Base interactions energy: -198.727 where: short stacking energy: -85.092 Base-Backbone interact. energy: -0.003 local terms energy: -90.802797 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -281.008289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.008289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.008289 (E_RNA) where: Base-Base interactions energy: -197.987 where: short stacking energy: -75.459 Base-Backbone interact. energy: -0.013 local terms energy: -83.008798 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -267.574647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.574647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.574647 (E_RNA) where: Base-Base interactions energy: -188.769 where: short stacking energy: -82.564 Base-Backbone interact. energy: -0.068 local terms energy: -78.738308 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -10.127 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -282.139011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.139011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.139011 (E_RNA) where: Base-Base interactions energy: -198.890 where: short stacking energy: -83.553 Base-Backbone interact. energy: -0.123 local terms energy: -83.125537 where: bonds (distance) C4'-P energy: -11.447 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -23.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -217.685333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.685333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.685333 (E_RNA) where: Base-Base interactions energy: -146.265 where: short stacking energy: -61.885 Base-Backbone interact. energy: -0.401 local terms energy: -71.019003 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -12.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -111.773929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.773929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.773929 (E_RNA) where: Base-Base interactions energy: -48.576 where: short stacking energy: -44.985 Base-Backbone interact. energy: -1.928 local terms energy: -61.270155 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -110.685874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.685874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.685874 (E_RNA) where: Base-Base interactions energy: -53.391 where: short stacking energy: -38.578 Base-Backbone interact. energy: -0.021 local terms energy: -57.274033 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -2.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -111.147497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.147497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.147497 (E_RNA) where: Base-Base interactions energy: -41.223 where: short stacking energy: -39.656 Base-Backbone interact. energy: -1.132 local terms energy: -68.792641 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -92.481910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.481910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.481910 (E_RNA) where: Base-Base interactions energy: -39.013 where: short stacking energy: -16.180 Base-Backbone interact. energy: -0.205 local terms energy: -53.264230 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: 3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -303.564524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.564524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.564524 (E_RNA) where: Base-Base interactions energy: -208.424 where: short stacking energy: -87.574 Base-Backbone interact. energy: -0.325 local terms energy: -94.816162 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -298.235715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.235715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.235715 (E_RNA) where: Base-Base interactions energy: -206.131 where: short stacking energy: -83.340 Base-Backbone interact. energy: -0.005 local terms energy: -92.099745 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -286.800985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.800985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.800985 (E_RNA) where: Base-Base interactions energy: -187.962 where: short stacking energy: -88.072 Base-Backbone interact. energy: -0.579 local terms energy: -98.259879 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -285.382792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.382792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.382792 (E_RNA) where: Base-Base interactions energy: -198.322 where: short stacking energy: -88.580 Base-Backbone interact. energy: -0.052 local terms energy: -87.008260 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -25.161 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: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -249.542643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.542643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.542643 (E_RNA) where: Base-Base interactions energy: -168.830 where: short stacking energy: -78.073 Base-Backbone interact. energy: -0.090 local terms energy: -80.622396 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -209.342380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.342380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.342380 (E_RNA) where: Base-Base interactions energy: -141.593 where: short stacking energy: -58.515 Base-Backbone interact. energy: -0.271 local terms energy: -67.478423 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -11.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -112.292894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.292894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.292894 (E_RNA) where: Base-Base interactions energy: -43.636 where: short stacking energy: -40.615 Base-Backbone interact. energy: -0.510 local terms energy: -68.146600 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -5.800 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: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -99.995404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.995404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.995404 (E_RNA) where: Base-Base interactions energy: -39.506 where: short stacking energy: -34.194 Base-Backbone interact. energy: -1.189 local terms energy: -59.300575 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -86.497736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.497736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.497736 (E_RNA) where: Base-Base interactions energy: -31.994 where: short stacking energy: -28.206 Base-Backbone interact. energy: -0.814 local terms energy: -53.689107 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -4.534 tors. eta vs tors. theta energy: 2.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -95.407934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.407934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.407934 (E_RNA) where: Base-Base interactions energy: -40.285 where: short stacking energy: -27.256 Base-Backbone interact. energy: -0.353 local terms energy: -54.769809 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -300.138384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.138384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.138384 (E_RNA) where: Base-Base interactions energy: -210.931 where: short stacking energy: -85.608 Base-Backbone interact. energy: -0.002 local terms energy: -89.205029 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -297.733337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.733337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.733337 (E_RNA) where: Base-Base interactions energy: -200.034 where: short stacking energy: -81.515 Base-Backbone interact. energy: -0.015 local terms energy: -97.684606 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -285.504929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.504929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.504929 (E_RNA) where: Base-Base interactions energy: -192.946 where: short stacking energy: -92.930 Base-Backbone interact. energy: -0.001 local terms energy: -92.557457 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -288.693258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.693258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.693258 (E_RNA) where: Base-Base interactions energy: -194.414 where: short stacking energy: -87.561 Base-Backbone interact. energy: -0.393 local terms energy: -93.886017 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -28.326 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: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -242.694300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.694300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.694300 (E_RNA) where: Base-Base interactions energy: -163.419 where: short stacking energy: -80.371 Base-Backbone interact. energy: 0.433 local terms energy: -79.708694 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -16.418 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: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -201.258863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.258863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.258863 (E_RNA) where: Base-Base interactions energy: -136.758 where: short stacking energy: -61.346 Base-Backbone interact. energy: -0.262 local terms energy: -64.238728 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -13.229 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: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -107.076037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.076037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.076037 (E_RNA) where: Base-Base interactions energy: -49.089 where: short stacking energy: -27.199 Base-Backbone interact. energy: -0.119 local terms energy: -57.868647 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: 0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -109.871283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.871283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.871283 (E_RNA) where: Base-Base interactions energy: -60.664 where: short stacking energy: -25.322 Base-Backbone interact. energy: 0.098 local terms energy: -49.305385 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -7.982 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: 0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -91.500816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.500816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.500816 (E_RNA) where: Base-Base interactions energy: -31.960 where: short stacking energy: -31.960 Base-Backbone interact. energy: -0.121 local terms energy: -59.420380 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -87.911908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.911908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.911908 (E_RNA) where: Base-Base interactions energy: -31.954 where: short stacking energy: -31.954 Base-Backbone interact. energy: 0.265 local terms energy: -56.222923 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -7.651 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -3.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -301.203960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.203960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.203960 (E_RNA) where: Base-Base interactions energy: -211.836 where: short stacking energy: -87.179 Base-Backbone interact. energy: -0.435 local terms energy: -88.933626 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -291.399709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.399709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.399709 (E_RNA) where: Base-Base interactions energy: -195.369 where: short stacking energy: -91.040 Base-Backbone interact. energy: -0.003 local terms energy: -96.027297 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -291.566369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.566369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.566369 (E_RNA) where: Base-Base interactions energy: -204.541 where: short stacking energy: -85.868 Base-Backbone interact. energy: -0.032 local terms energy: -86.992882 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -283.944954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.944954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.944954 (E_RNA) where: Base-Base interactions energy: -190.018 where: short stacking energy: -87.030 Base-Backbone interact. energy: -0.003 local terms energy: -93.923956 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -23.627 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: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -241.949892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.949892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.949892 (E_RNA) where: Base-Base interactions energy: -154.895 where: short stacking energy: -68.316 Base-Backbone interact. energy: -0.483 local terms energy: -86.572206 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -20.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -215.370902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.370902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.370902 (E_RNA) where: Base-Base interactions energy: -142.365 where: short stacking energy: -57.471 Base-Backbone interact. energy: -0.518 local terms energy: -72.487829 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -11.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -107.200389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.200389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.200389 (E_RNA) where: Base-Base interactions energy: -39.603 where: short stacking energy: -39.803 Base-Backbone interact. energy: -0.072 local terms energy: -67.525192 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -99.845121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.845121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.845121 (E_RNA) where: Base-Base interactions energy: -44.644 where: short stacking energy: -44.127 Base-Backbone interact. energy: -0.166 local terms energy: -55.034819 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -10.945 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -129.619200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.619200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.619200 (E_RNA) where: Base-Base interactions energy: -72.428 where: short stacking energy: -44.225 Base-Backbone interact. energy: -0.485 local terms energy: -56.705790 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -2.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -92.422908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.422908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.422908 (E_RNA) where: Base-Base interactions energy: -31.231 where: short stacking energy: -31.231 Base-Backbone interact. energy: -0.281 local terms energy: -60.910259 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -6.762 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -9.634 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: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -287.756267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.756267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.756267 (E_RNA) where: Base-Base interactions energy: -196.621 where: short stacking energy: -80.624 Base-Backbone interact. energy: -0.177 local terms energy: -90.958603 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -291.822011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.822011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.822011 (E_RNA) where: Base-Base interactions energy: -204.793 where: short stacking energy: -84.715 Base-Backbone interact. energy: -0.005 local terms energy: -87.023921 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -298.560478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.560478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.560478 (E_RNA) where: Base-Base interactions energy: -212.324 where: short stacking energy: -84.372 Base-Backbone interact. energy: -0.255 local terms energy: -85.981632 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -23.904 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: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -277.732055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.732055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.732055 (E_RNA) where: Base-Base interactions energy: -182.141 where: short stacking energy: -79.532 Base-Backbone interact. energy: -0.105 local terms energy: -95.485822 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -25.019 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: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -237.764717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.764717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.764717 (E_RNA) where: Base-Base interactions energy: -150.787 where: short stacking energy: -64.682 Base-Backbone interact. energy: -0.419 local terms energy: -86.558842 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -19.029 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: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -204.284615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.284615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.284615 (E_RNA) where: Base-Base interactions energy: -138.783 where: short stacking energy: -59.592 Base-Backbone interact. energy: -0.547 local terms energy: -64.955428 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -103.664536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.664536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.664536 (E_RNA) where: Base-Base interactions energy: -36.875 where: short stacking energy: -31.884 Base-Backbone interact. energy: -0.130 local terms energy: -66.659558 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -100.817270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.817270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.817270 (E_RNA) where: Base-Base interactions energy: -34.466 where: short stacking energy: -33.996 Base-Backbone interact. energy: -0.202 local terms energy: -66.149543 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -8.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -88.515302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.515302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.515302 (E_RNA) where: Base-Base interactions energy: -35.914 where: short stacking energy: -19.380 Base-Backbone interact. energy: 0.987 local terms energy: -53.587538 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -11.836 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: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -84.918996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.918996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.918996 (E_RNA) where: Base-Base interactions energy: -29.014 where: short stacking energy: -27.408 Base-Backbone interact. energy: 0.419 local terms energy: -56.324516 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: 0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -292.677499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.677499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.677499 (E_RNA) where: Base-Base interactions energy: -199.556 where: short stacking energy: -86.995 Base-Backbone interact. energy: -0.008 local terms energy: -93.113958 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -286.387364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.387364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.387364 (E_RNA) where: Base-Base interactions energy: -198.856 where: short stacking energy: -85.448 Base-Backbone interact. energy: -0.002 local terms energy: -87.528489 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -285.833022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.833022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.833022 (E_RNA) where: Base-Base interactions energy: -197.099 where: short stacking energy: -80.064 Base-Backbone interact. energy: -0.054 local terms energy: -88.680142 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -24.291 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: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -276.241902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.241902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.241902 (E_RNA) where: Base-Base interactions energy: -182.935 where: short stacking energy: -86.673 Base-Backbone interact. energy: -0.001 local terms energy: -93.305956 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -27.087 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: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -276.662800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.662800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.662800 (E_RNA) where: Base-Base interactions energy: -188.894 where: short stacking energy: -88.194 Base-Backbone interact. energy: -0.000 local terms energy: -87.768264 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -212.802769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.802769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.802769 (E_RNA) where: Base-Base interactions energy: -141.550 where: short stacking energy: -61.324 Base-Backbone interact. energy: -0.108 local terms energy: -71.144641 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -11.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -116.997435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.997435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.997435 (E_RNA) where: Base-Base interactions energy: -59.383 where: short stacking energy: -38.942 Base-Backbone interact. energy: -0.430 local terms energy: -57.184466 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -1.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -96.272754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.272754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.272754 (E_RNA) where: Base-Base interactions energy: -48.986 where: short stacking energy: -31.512 Base-Backbone interact. energy: -0.662 local terms energy: -46.624744 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -4.119 tors. eta vs tors. theta energy: 0.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -95.304106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.304106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.304106 (E_RNA) where: Base-Base interactions energy: -40.735 where: short stacking energy: -37.391 Base-Backbone interact. energy: 2.871 local terms energy: -57.440157 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -6.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -98.350411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.350411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.350411 (E_RNA) where: Base-Base interactions energy: -45.240 where: short stacking energy: -40.400 Base-Backbone interact. energy: 0.795 local terms energy: -53.906030 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -6.955 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: 474 Temperature: 0.900000 Total energy: -280.817891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.817891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.817891 (E_RNA) where: Base-Base interactions energy: -187.166 where: short stacking energy: -78.318 Base-Backbone interact. energy: -0.007 local terms energy: -93.645159 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -24.449 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: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -300.008962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.008962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.008962 (E_RNA) where: Base-Base interactions energy: -201.224 where: short stacking energy: -91.848 Base-Backbone interact. energy: -0.000 local terms energy: -98.785173 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -28.318 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: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -281.887564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.887564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.887564 (E_RNA) where: Base-Base interactions energy: -192.143 where: short stacking energy: -88.221 Base-Backbone interact. energy: -0.239 local terms energy: -89.505249 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -283.583326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.583326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.583326 (E_RNA) where: Base-Base interactions energy: -192.823 where: short stacking energy: -77.952 Base-Backbone interact. energy: -0.013 local terms energy: -90.747478 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -264.604301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.604301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.604301 (E_RNA) where: Base-Base interactions energy: -180.202 where: short stacking energy: -81.267 Base-Backbone interact. energy: -0.040 local terms energy: -84.363031 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -22.000 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: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -220.747321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.747321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.747321 (E_RNA) where: Base-Base interactions energy: -154.569 where: short stacking energy: -71.131 Base-Backbone interact. energy: -0.155 local terms energy: -66.023630 where: bonds (distance) C4'-P energy: -7.995 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -99.439189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.439189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.439189 (E_RNA) where: Base-Base interactions energy: -42.929 where: short stacking energy: -28.326 Base-Backbone interact. energy: -0.172 local terms energy: -56.338473 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -2.459 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: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -121.323077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.323077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.323077 (E_RNA) where: Base-Base interactions energy: -70.806 where: short stacking energy: -38.280 Base-Backbone interact. energy: -0.337 local terms energy: -50.180641 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -10.885 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: 2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -92.732571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.732571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.732571 (E_RNA) where: Base-Base interactions energy: -25.032 where: short stacking energy: -24.875 Base-Backbone interact. energy: -0.028 local terms energy: -67.672213 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -7.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -82.274247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.274247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.274247 (E_RNA) where: Base-Base interactions energy: -35.882 where: short stacking energy: -19.180 Base-Backbone interact. energy: 0.086 local terms energy: -46.478500 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: 1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -305.061775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.061775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.061775 (E_RNA) where: Base-Base interactions energy: -213.381 where: short stacking energy: -84.546 Base-Backbone interact. energy: 0.075 local terms energy: -91.755724 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -297.880910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.880910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.880910 (E_RNA) where: Base-Base interactions energy: -202.415 where: short stacking energy: -92.941 Base-Backbone interact. energy: -0.651 local terms energy: -94.814999 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -268.005448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.005448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.005448 (E_RNA) where: Base-Base interactions energy: -173.078 where: short stacking energy: -74.841 Base-Backbone interact. energy: -0.455 local terms energy: -94.473067 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -23.707 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: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -252.003643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.003643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.003643 (E_RNA) where: Base-Base interactions energy: -168.418 where: short stacking energy: -75.171 Base-Backbone interact. energy: -0.040 local terms energy: -83.545749 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -266.551896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.551896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.551896 (E_RNA) where: Base-Base interactions energy: -184.522 where: short stacking energy: -73.445 Base-Backbone interact. energy: -0.213 local terms energy: -81.816700 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: -23.188 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: 475 Temperature: 1.150000 Total energy: -220.432222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.432222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.432222 (E_RNA) where: Base-Base interactions energy: -145.607 where: short stacking energy: -63.916 Base-Backbone interact. energy: 2.922 local terms energy: -77.747585 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -13.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -98.683885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.683885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.683885 (E_RNA) where: Base-Base interactions energy: -36.542 where: short stacking energy: -30.029 Base-Backbone interact. energy: -0.141 local terms energy: -62.001145 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -1.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -94.044710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.044710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.044710 (E_RNA) where: Base-Base interactions energy: -32.400 where: short stacking energy: -32.400 Base-Backbone interact. energy: -0.231 local terms energy: -61.414069 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -94.393285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.393285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.393285 (E_RNA) where: Base-Base interactions energy: -43.479 where: short stacking energy: -23.778 Base-Backbone interact. energy: -0.104 local terms energy: -50.810777 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -10.377 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -2.723 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: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -92.838231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.838231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.838231 (E_RNA) where: Base-Base interactions energy: -29.270 where: short stacking energy: -28.102 Base-Backbone interact. energy: -0.092 local terms energy: -63.475946 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -292.415382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.415382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.415382 (E_RNA) where: Base-Base interactions energy: -196.656 where: short stacking energy: -89.342 Base-Backbone interact. energy: -0.008 local terms energy: -95.750712 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -295.930344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.930344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.930344 (E_RNA) where: Base-Base interactions energy: -205.532 where: short stacking energy: -83.529 Base-Backbone interact. energy: -0.009 local terms energy: -90.389893 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -22.489 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: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -279.971986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.971986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.971986 (E_RNA) where: Base-Base interactions energy: -197.394 where: short stacking energy: -88.495 Base-Backbone interact. energy: 0.210 local terms energy: -82.787783 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -25.200 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: 476 Temperature: 1.050000 Total energy: -257.428220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.428220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.428220 (E_RNA) where: Base-Base interactions energy: -172.504 where: short stacking energy: -77.431 Base-Backbone interact. energy: -0.104 local terms energy: -84.820005 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -23.075 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: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -277.006167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.006167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.006167 (E_RNA) where: Base-Base interactions energy: -187.199 where: short stacking energy: -78.711 Base-Backbone interact. energy: -0.146 local terms energy: -89.661732 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -23.366 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: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -198.117660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.117660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.117660 (E_RNA) where: Base-Base interactions energy: -128.953 where: short stacking energy: -52.679 Base-Backbone interact. energy: -0.060 local terms energy: -69.104501 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -9.381 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: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -92.696770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.696770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.696770 (E_RNA) where: Base-Base interactions energy: -32.840 where: short stacking energy: -31.420 Base-Backbone interact. energy: -0.089 local terms energy: -59.767222 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: 0.824 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: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -95.770491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.770491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.770491 (E_RNA) where: Base-Base interactions energy: -33.956 where: short stacking energy: -33.666 Base-Backbone interact. energy: -0.139 local terms energy: -61.675367 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -11.889 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -10.213 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: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -97.171799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.171799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.171799 (E_RNA) where: Base-Base interactions energy: -39.891 where: short stacking energy: -36.794 Base-Backbone interact. energy: -0.009 local terms energy: -57.271927 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -11.372 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -77.977737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.977737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.977737 (E_RNA) where: Base-Base interactions energy: -28.711 where: short stacking energy: -17.579 Base-Backbone interact. energy: -0.380 local terms energy: -48.887306 where: bonds (distance) C4'-P energy: -10.504 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -10.963 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/S6-6-63f829ca_01 DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -297.515155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.515155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.515155 (E_RNA) where: Base-Base interactions energy: -200.075 where: short stacking energy: -93.722 Base-Backbone interact. energy: -0.004 local terms energy: -97.436277 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -28.667 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: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -297.291999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.291999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.291999 (E_RNA) where: Base-Base interactions energy: -205.510 where: short stacking energy: -88.430 Base-Backbone interact. energy: -0.046 local terms energy: -91.736374 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -23.008 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: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -296.690782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.690782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.690782 (E_RNA) where: Base-Base interactions energy: -202.346 where: short stacking energy: -93.521 Base-Backbone interact. energy: 2.051 local terms energy: -96.396487 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -288.503724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.503724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.503724 (E_RNA) where: Base-Base interactions energy: -192.346 where: short stacking energy: -85.905 Base-Backbone interact. energy: -0.022 local terms energy: -96.135503 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -271.933252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.933252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.933252 (E_RNA) where: Base-Base interactions energy: -188.299 where: short stacking energy: -85.737 Base-Backbone interact. energy: -0.008 local terms energy: -83.625875 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -205.982095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.982095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.982095 (E_RNA) where: Base-Base interactions energy: -133.549 where: short stacking energy: -52.082 Base-Backbone interact. energy: 0.079 local terms energy: -72.512729 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -107.474807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.474807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.474807 (E_RNA) where: Base-Base interactions energy: -38.748 where: short stacking energy: -38.260 Base-Backbone interact. energy: -0.334 local terms energy: -68.392807 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -8.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -98.269691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.269691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.269691 (E_RNA) where: Base-Base interactions energy: -43.937 where: short stacking energy: -41.202 Base-Backbone interact. energy: -1.038 local terms energy: -53.294893 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -6.596 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -94.114668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.114668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.114668 (E_RNA) where: Base-Base interactions energy: -39.312 where: short stacking energy: -39.312 Base-Backbone interact. energy: -0.417 local terms energy: -54.385494 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -11.101 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -105.962349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.962349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.962349 (E_RNA) where: Base-Base interactions energy: -56.771 where: short stacking energy: -37.387 Base-Backbone interact. energy: 0.488 local terms energy: -49.678718 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -7.040 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: 1.214 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -290.941991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.941991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.941991 (E_RNA) where: Base-Base interactions energy: -191.025 where: short stacking energy: -83.793 Base-Backbone interact. energy: -0.007 local terms energy: -99.910195 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -297.640046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.640046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.640046 (E_RNA) where: Base-Base interactions energy: -200.030 where: short stacking energy: -84.830 Base-Backbone interact. energy: -0.027 local terms energy: -97.583399 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -293.904643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.904643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.904643 (E_RNA) where: Base-Base interactions energy: -203.953 where: short stacking energy: -88.333 Base-Backbone interact. energy: 0.492 local terms energy: -90.443435 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -283.037978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.037978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.037978 (E_RNA) where: Base-Base interactions energy: -193.559 where: short stacking energy: -90.606 Base-Backbone interact. energy: -0.029 local terms energy: -89.449826 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -26.727 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: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -283.864524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.864524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.864524 (E_RNA) where: Base-Base interactions energy: -184.442 where: short stacking energy: -85.419 Base-Backbone interact. energy: -0.027 local terms energy: -99.395158 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -216.725618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.725618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.725618 (E_RNA) where: Base-Base interactions energy: -142.306 where: short stacking energy: -65.771 Base-Backbone interact. energy: -0.016 local terms energy: -74.403575 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -114.426691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.426691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.426691 (E_RNA) where: Base-Base interactions energy: -51.285 where: short stacking energy: -42.144 Base-Backbone interact. energy: -0.302 local terms energy: -62.839516 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -11.845 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -9.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -95.865084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.865084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.865084 (E_RNA) where: Base-Base interactions energy: -38.558 where: short stacking energy: -25.768 Base-Backbone interact. energy: -0.616 local terms energy: -56.690535 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -102.985340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.985340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.985340 (E_RNA) where: Base-Base interactions energy: -49.700 where: short stacking energy: -37.910 Base-Backbone interact. energy: -0.265 local terms energy: -53.020025 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -85.664398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.664398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.664398 (E_RNA) where: Base-Base interactions energy: -37.519 where: short stacking energy: -26.223 Base-Backbone interact. energy: -0.901 local terms energy: -47.244494 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -5.810 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)