SimRNA (c) 2009-2024 Genesilico, ver. 3.33 PDB 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim-657b6b86/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim-657b6b86/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim-657b6b86/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim-657b6b86/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim-657b6b86/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim-657b6b86/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim-657b6b86/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim-657b6b86/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim-657b6b86/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim-657b6b86/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (S_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: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (S_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: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (S_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: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (S_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: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (S_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: -777.845429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.845429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.645429 (E_RNA) where: Base-Base interactions energy: -457.962 where: short stacking energy: -162.497 Base-Backbone interact. energy: -1.563 local terms energy: -176.120341 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: -142.200 (S_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: -768.884800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.884800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.884800 (E_RNA) where: Base-Base interactions energy: -445.504 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.893 local terms energy: -178.487305 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: -144.000 (S_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: -754.125458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.125458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.925458 (E_RNA) where: Base-Base interactions energy: -427.165 where: short stacking energy: -160.970 Base-Backbone interact. energy: -2.345 local terms energy: -182.415697 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -745.966077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.966077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.766077 (E_RNA) where: Base-Base interactions energy: -431.295 where: short stacking energy: -153.347 Base-Backbone interact. energy: -1.230 local terms energy: -171.240479 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: -142.200 (S_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: -737.388622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.388622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.188622 (E_RNA) where: Base-Base interactions energy: -429.118 where: short stacking energy: -147.548 Base-Backbone interact. energy: -2.331 local terms energy: -163.740231 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: -142.200 (S_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: -710.678881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.678881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.878881 (E_RNA) where: Base-Base interactions energy: -402.812 where: short stacking energy: -155.309 Base-Backbone interact. energy: -1.577 local terms energy: -169.489873 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -718.526685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.526685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.926685 (E_RNA) where: Base-Base interactions energy: -406.559 where: short stacking energy: -147.855 Base-Backbone interact. energy: -2.923 local terms energy: -170.444406 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -707.327087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.327087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.727087 (E_RNA) where: Base-Base interactions energy: -390.604 where: short stacking energy: -132.831 Base-Backbone interact. energy: -0.970 local terms energy: -177.153068 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -691.211795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.211795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.611795 (E_RNA) where: Base-Base interactions energy: -385.147 where: short stacking energy: -142.175 Base-Backbone interact. energy: 0.194 local terms energy: -176.658636 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -688.859874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.859874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.659874 (E_RNA) where: Base-Base interactions energy: -385.777 where: short stacking energy: -150.409 Base-Backbone interact. energy: 1.742 local terms energy: -171.624925 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: -133.200 (S_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: -785.348522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.348522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.148522 (E_RNA) where: Base-Base interactions energy: -460.406 where: short stacking energy: -167.822 Base-Backbone interact. energy: -1.918 local terms energy: -180.824566 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -783.632947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.632947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.632947 (E_RNA) where: Base-Base interactions energy: -458.971 where: short stacking energy: -169.575 Base-Backbone interact. energy: -1.431 local terms energy: -179.230472 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -741.302460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.302460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.902460 (E_RNA) where: Base-Base interactions energy: -422.641 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.105 local terms energy: -178.156009 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -736.937945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.937945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.737945 (E_RNA) where: Base-Base interactions energy: -424.212 where: short stacking energy: -164.286 Base-Backbone interact. energy: -1.092 local terms energy: -169.433800 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: -142.200 (S_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: -726.613823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.613823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.613823 (E_RNA) where: Base-Base interactions energy: -407.466 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.628 local terms energy: -174.519652 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: -144.000 (S_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: -733.855158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.855158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.455158 (E_RNA) where: Base-Base interactions energy: -438.273 where: short stacking energy: -174.329 Base-Backbone interact. energy: -1.078 local terms energy: -154.104206 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -717.975764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.975764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.575764 (E_RNA) where: Base-Base interactions energy: -421.009 where: short stacking energy: -166.838 Base-Backbone interact. energy: 0.131 local terms energy: -156.698357 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: -140.400 (S_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: -692.606968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.606968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.206968 (E_RNA) where: Base-Base interactions energy: -405.786 where: short stacking energy: -151.846 Base-Backbone interact. energy: -0.961 local terms energy: -154.459869 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -668.635751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.635751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.035751 (E_RNA) where: Base-Base interactions energy: -381.489 where: short stacking energy: -142.381 Base-Backbone interact. energy: 1.066 local terms energy: -149.612870 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -673.830425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.830425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.630425 (E_RNA) where: Base-Base interactions energy: -390.732 where: short stacking energy: -138.117 Base-Backbone interact. energy: -1.146 local terms energy: -139.751857 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -788.092443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.092443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.092443 (E_RNA) where: Base-Base interactions energy: -458.820 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.950 local terms energy: -184.321870 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: -144.000 (S_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: -770.602940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.602940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.602940 (E_RNA) where: Base-Base interactions energy: -449.168 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.708 local terms energy: -176.727194 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: -144.000 (S_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: 4 Temperature: 1.000000 Total energy: -739.051654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.051654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.651654 (E_RNA) where: Base-Base interactions energy: -434.890 where: short stacking energy: -163.476 Base-Backbone interact. energy: -1.411 local terms energy: -162.350539 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -743.426448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.426448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.626448 (E_RNA) where: Base-Base interactions energy: -429.003 where: short stacking energy: -168.458 Base-Backbone interact. energy: -1.442 local terms energy: -176.180883 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -726.354205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.354205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.754205 (E_RNA) where: Base-Base interactions energy: -412.142 where: short stacking energy: -153.982 Base-Backbone interact. energy: -0.377 local terms energy: -175.235788 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -32.966 Dist. restrs. and SS energy: -138.600 (S_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: 4 Temperature: 1.150000 Total energy: -723.487860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.487860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.287860 (E_RNA) where: Base-Base interactions energy: -427.360 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.370 local terms energy: -153.557048 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -710.035099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.035099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.035099 (E_RNA) where: Base-Base interactions energy: -409.666 where: short stacking energy: -152.013 Base-Backbone interact. energy: -1.302 local terms energy: -155.067201 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: -144.000 (S_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: 4 Temperature: 1.250000 Total energy: -687.409132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.409132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.609132 (E_RNA) where: Base-Base interactions energy: -393.055 where: short stacking energy: -151.134 Base-Backbone interact. energy: -0.895 local terms energy: -156.658821 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -667.267946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.267946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.867946 (E_RNA) where: Base-Base interactions energy: -376.512 where: short stacking energy: -144.826 Base-Backbone interact. energy: 0.346 local terms energy: -150.701250 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: -140.400 (S_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: -665.217077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.217077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.217077 (E_RNA) where: Base-Base interactions energy: -386.520 where: short stacking energy: -140.552 Base-Backbone interact. energy: -1.538 local terms energy: -142.158354 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -778.601515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.601515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.401515 (E_RNA) where: Base-Base interactions energy: -454.055 where: short stacking energy: -181.127 Base-Backbone interact. energy: -0.738 local terms energy: -181.608111 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: -142.200 (S_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: 5 Temperature: 0.950000 Total energy: -773.852315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.852315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.852315 (E_RNA) where: Base-Base interactions energy: -460.012 where: short stacking energy: -161.919 Base-Backbone interact. energy: -1.565 local terms energy: -168.274745 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -743.771837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.771837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.771837 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -156.415 Base-Backbone interact. energy: -1.336 local terms energy: -166.293483 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -746.621086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.621086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.621086 (E_RNA) where: Base-Base interactions energy: -439.399 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.101 local terms energy: -172.120680 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -695.672193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.672193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.472193 (E_RNA) where: Base-Base interactions energy: -392.603 where: short stacking energy: -145.193 Base-Backbone interact. energy: 0.495 local terms energy: -161.363793 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -720.918659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.918659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.318659 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -152.765 Base-Backbone interact. energy: -1.172 local terms energy: -163.184031 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: -138.600 (S_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: 5 Temperature: 1.200000 Total energy: -692.683853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.683853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.083853 (E_RNA) where: Base-Base interactions energy: -406.456 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.532 local terms energy: -147.096212 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -662.162706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.162706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.962706 (E_RNA) where: Base-Base interactions energy: -377.700 where: short stacking energy: -147.879 Base-Backbone interact. energy: -0.594 local terms energy: -150.669019 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -681.942928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.942928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.542928 (E_RNA) where: Base-Base interactions energy: -398.900 where: short stacking energy: -135.558 Base-Backbone interact. energy: 2.695 local terms energy: -145.338492 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -30.934 Dist. restrs. and SS energy: -140.400 (S_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: -682.931898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.931898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.131898 (E_RNA) where: Base-Base interactions energy: -393.602 where: short stacking energy: -150.107 Base-Backbone interact. energy: -0.959 local terms energy: -151.570150 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: -136.800 (S_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: -785.320742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.320742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.320742 (E_RNA) where: Base-Base interactions energy: -460.540 where: short stacking energy: -167.647 Base-Backbone interact. energy: -1.222 local terms energy: -179.558357 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -782.580846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.580846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.580846 (E_RNA) where: Base-Base interactions energy: -456.933 where: short stacking energy: -160.091 Base-Backbone interact. energy: -1.850 local terms energy: -179.797888 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: -144.000 (S_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: 6 Temperature: 1.000000 Total energy: -770.176272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.176272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.176272 (E_RNA) where: Base-Base interactions energy: -454.582 where: short stacking energy: -175.115 Base-Backbone interact. energy: -1.089 local terms energy: -170.505378 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -754.911894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.911894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.711894 (E_RNA) where: Base-Base interactions energy: -444.627 where: short stacking energy: -168.333 Base-Backbone interact. energy: -1.121 local terms energy: -166.963440 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -735.100439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.100439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.900439 (E_RNA) where: Base-Base interactions energy: -432.263 where: short stacking energy: -162.337 Base-Backbone interact. energy: 0.270 local terms energy: -160.906846 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -728.863568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.863568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.663568 (E_RNA) where: Base-Base interactions energy: -418.527 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.278 local terms energy: -167.859045 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -699.755861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.755861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.955861 (E_RNA) where: Base-Base interactions energy: -393.153 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.067 local terms energy: -169.736070 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -667.898323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.898323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.098323 (E_RNA) where: Base-Base interactions energy: -374.338 where: short stacking energy: -146.097 Base-Backbone interact. energy: -0.493 local terms energy: -156.267734 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -663.705506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.705506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.705506 (E_RNA) where: Base-Base interactions energy: -364.676 where: short stacking energy: -126.805 Base-Backbone interact. energy: -0.752 local terms energy: -163.277648 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -28.163 Dist. restrs. and SS energy: -135.000 (S_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: 6 Temperature: 1.350000 Total energy: -657.982381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.982381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.782381 (E_RNA) where: Base-Base interactions energy: -374.090 where: short stacking energy: -141.258 Base-Backbone interact. energy: -0.720 local terms energy: -140.972649 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: -142.200 (S_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: -790.842252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.842252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.842252 (E_RNA) where: Base-Base interactions energy: -458.336 where: short stacking energy: -175.125 Base-Backbone interact. energy: -1.815 local terms energy: -186.691310 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: -144.000 (S_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: 7 Temperature: 0.950000 Total energy: -765.967420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.967420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.967420 (E_RNA) where: Base-Base interactions energy: -440.978 where: short stacking energy: -170.481 Base-Backbone interact. energy: 1.885 local terms energy: -182.875190 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: -144.000 (S_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: -776.140345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.140345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.140345 (E_RNA) where: Base-Base interactions energy: -458.793 where: short stacking energy: -175.909 Base-Backbone interact. energy: -1.016 local terms energy: -172.330958 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -739.898852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.898852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.498852 (E_RNA) where: Base-Base interactions energy: -437.936 where: short stacking energy: -167.714 Base-Backbone interact. energy: 0.298 local terms energy: -161.861728 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -734.488658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.488658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.888658 (E_RNA) where: Base-Base interactions energy: -422.162 where: short stacking energy: -149.836 Base-Backbone interact. energy: -1.563 local terms energy: -172.163665 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -716.938647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.938647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.538647 (E_RNA) where: Base-Base interactions energy: -413.210 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.639 local terms energy: -162.688890 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: -140.400 (S_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: -700.267712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.267712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.067712 (E_RNA) where: Base-Base interactions energy: -404.240 where: short stacking energy: -153.053 Base-Backbone interact. energy: -0.907 local terms energy: -152.920298 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: -142.200 (S_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: 7 Temperature: 1.250000 Total energy: -681.481665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.481665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.881665 (E_RNA) where: Base-Base interactions energy: -399.533 where: short stacking energy: -146.512 Base-Backbone interact. energy: -2.130 local terms energy: -141.218326 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -661.923932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.923932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.923932 (E_RNA) where: Base-Base interactions energy: -366.845 where: short stacking energy: -142.336 Base-Backbone interact. energy: -0.983 local terms energy: -159.096280 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: -135.000 (S_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: 7 Temperature: 1.350000 Total energy: -644.834412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.834412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.434412 (E_RNA) where: Base-Base interactions energy: -370.248 where: short stacking energy: -145.048 Base-Backbone interact. energy: 3.245 local terms energy: -146.430612 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: -131.400 (S_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: -802.680344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.680344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.680344 (E_RNA) where: Base-Base interactions energy: -480.013 where: short stacking energy: -189.238 Base-Backbone interact. energy: -1.882 local terms energy: -176.785028 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -786.989863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.989863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.389863 (E_RNA) where: Base-Base interactions energy: -458.967 where: short stacking energy: -175.742 Base-Backbone interact. energy: -2.326 local terms energy: -187.097142 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: -138.600 (S_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: -761.310085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.310085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.310085 (E_RNA) where: Base-Base interactions energy: -445.572 where: short stacking energy: -162.912 Base-Backbone interact. energy: -3.587 local terms energy: -168.151482 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -727.504417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.504417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.504417 (E_RNA) where: Base-Base interactions energy: -419.526 where: short stacking energy: -163.675 Base-Backbone interact. energy: 0.185 local terms energy: -164.163304 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: -144.000 (S_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: 8 Temperature: 1.100000 Total energy: -724.190408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.190408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.190408 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -157.121 Base-Backbone interact. energy: 0.571 local terms energy: -160.678268 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -701.857105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.857105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.457105 (E_RNA) where: Base-Base interactions energy: -401.141 where: short stacking energy: -150.986 Base-Backbone interact. energy: -1.278 local terms energy: -159.037904 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -700.395042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.395042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.195042 (E_RNA) where: Base-Base interactions energy: -385.052 where: short stacking energy: -143.705 Base-Backbone interact. energy: 2.122 local terms energy: -175.264951 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -682.634118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.634118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.634118 (E_RNA) where: Base-Base interactions energy: -402.775 where: short stacking energy: -144.777 Base-Backbone interact. energy: 0.264 local terms energy: -145.123355 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -668.069115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.069115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.069115 (E_RNA) where: Base-Base interactions energy: -380.037 where: short stacking energy: -146.907 Base-Backbone interact. energy: -0.501 local terms energy: -152.531327 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -664.679641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.679641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.679641 (E_RNA) where: Base-Base interactions energy: -390.911 where: short stacking energy: -151.410 Base-Backbone interact. energy: -1.140 local terms energy: -137.628866 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: -135.000 (S_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: -809.767342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.767342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.567342 (E_RNA) where: Base-Base interactions energy: -478.246 where: short stacking energy: -186.012 Base-Backbone interact. energy: 3.118 local terms energy: -192.439150 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -779.557228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.557228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.357228 (E_RNA) where: Base-Base interactions energy: -474.888 where: short stacking energy: -164.370 Base-Backbone interact. energy: -1.890 local terms energy: -160.579936 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: -142.200 (S_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: 9 Temperature: 1.000000 Total energy: -763.987662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.987662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.987662 (E_RNA) where: Base-Base interactions energy: -451.808 where: short stacking energy: -168.705 Base-Backbone interact. energy: 0.615 local terms energy: -168.794328 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: -144.000 (S_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: 9 Temperature: 1.050000 Total energy: -726.475009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.475009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.075009 (E_RNA) where: Base-Base interactions energy: -405.915 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.569 local terms energy: -179.591117 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -731.413789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.413789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.213789 (E_RNA) where: Base-Base interactions energy: -423.429 where: short stacking energy: -161.697 Base-Backbone interact. energy: 0.231 local terms energy: -166.015945 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: -142.200 (S_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: 9 Temperature: 1.150000 Total energy: -716.839285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.839285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.839285 (E_RNA) where: Base-Base interactions energy: -408.406 where: short stacking energy: -153.480 Base-Backbone interact. energy: 0.085 local terms energy: -164.518120 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -682.256476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.256476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.856476 (E_RNA) where: Base-Base interactions energy: -397.946 where: short stacking energy: -138.897 Base-Backbone interact. energy: 0.555 local terms energy: -144.465393 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -692.041424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.041424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.841424 (E_RNA) where: Base-Base interactions energy: -396.840 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.722 local terms energy: -152.279511 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -684.370850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.370850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.570850 (E_RNA) where: Base-Base interactions energy: -389.933 where: short stacking energy: -140.174 Base-Backbone interact. energy: -0.483 local terms energy: -157.154620 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -672.441755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.441755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.241755 (E_RNA) where: Base-Base interactions energy: -398.052 where: short stacking energy: -137.997 Base-Backbone interact. energy: 2.003 local terms energy: -134.192904 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: -142.200 (S_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: 10 Temperature: 0.900000 Total energy: -804.329397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.329397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.329397 (E_RNA) where: Base-Base interactions energy: -479.902 where: short stacking energy: -180.085 Base-Backbone interact. energy: 5.225 local terms energy: -185.652719 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -760.076638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.076638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.076638 (E_RNA) where: Base-Base interactions energy: -427.847 where: short stacking energy: -158.572 Base-Backbone interact. energy: -2.343 local terms energy: -185.887263 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: -144.000 (S_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: 10 Temperature: 1.000000 Total energy: -754.520619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.520619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.320619 (E_RNA) where: Base-Base interactions energy: -435.596 where: short stacking energy: -160.095 Base-Backbone interact. energy: 1.764 local terms energy: -178.488461 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: -142.200 (S_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: 10 Temperature: 1.050000 Total energy: -728.113989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.113989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.113989 (E_RNA) where: Base-Base interactions energy: -419.190 where: short stacking energy: -157.718 Base-Backbone interact. energy: -1.002 local terms energy: -163.921720 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: -144.000 (S_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: 10 Temperature: 1.100000 Total energy: -714.382535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.382535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.182535 (E_RNA) where: Base-Base interactions energy: -413.262 where: short stacking energy: -161.145 Base-Backbone interact. energy: 2.187 local terms energy: -161.107313 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -708.098885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.098885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.898885 (E_RNA) where: Base-Base interactions energy: -411.724 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.452 local terms energy: -153.722203 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -694.375622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.375622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.175622 (E_RNA) where: Base-Base interactions energy: -394.039 where: short stacking energy: -139.992 Base-Backbone interact. energy: 2.403 local terms energy: -160.539164 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -671.388289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.388289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.188289 (E_RNA) where: Base-Base interactions energy: -393.579 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.626 local terms energy: -143.983619 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -653.850526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.850526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.850526 (E_RNA) where: Base-Base interactions energy: -380.176 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.940 local terms energy: -146.734240 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -654.306351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.306351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.306351 (E_RNA) where: Base-Base interactions energy: -376.311 where: short stacking energy: -134.532 Base-Backbone interact. energy: 0.048 local terms energy: -143.044105 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: -135.000 (S_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: 11 Temperature: 0.900000 Total energy: -821.143847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.143847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.143847 (E_RNA) where: Base-Base interactions energy: -486.590 where: short stacking energy: -187.930 Base-Backbone interact. energy: -0.598 local terms energy: -189.956138 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: -144.000 (S_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: 11 Temperature: 0.950000 Total energy: -780.819931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.819931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.619931 (E_RNA) where: Base-Base interactions energy: -463.267 where: short stacking energy: -176.380 Base-Backbone interact. energy: -0.063 local terms energy: -175.290693 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -762.686197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.686197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.286197 (E_RNA) where: Base-Base interactions energy: -461.900 where: short stacking energy: -170.605 Base-Backbone interact. energy: -1.499 local terms energy: -158.886997 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -32.158 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -754.473808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.473808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.073808 (E_RNA) where: Base-Base interactions energy: -437.892 where: short stacking energy: -174.487 Base-Backbone interact. energy: -2.529 local terms energy: -173.652909 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: -140.400 (S_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: 11 Temperature: 1.100000 Total energy: -719.687198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.687198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.287198 (E_RNA) where: Base-Base interactions energy: -415.738 where: short stacking energy: -160.836 Base-Backbone interact. energy: 2.162 local terms energy: -165.711016 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -704.152160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.152160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.152160 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -159.211 Base-Backbone interact. energy: -0.487 local terms energy: -149.544685 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: -144.000 (S_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: 11 Temperature: 1.200000 Total energy: -693.344159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.344159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.944159 (E_RNA) where: Base-Base interactions energy: -406.493 where: short stacking energy: -151.895 Base-Backbone interact. energy: 1.342 local terms energy: -147.792599 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -669.670893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.670893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.470893 (E_RNA) where: Base-Base interactions energy: -380.197 where: short stacking energy: -151.344 Base-Backbone interact. energy: 2.344 local terms energy: -158.617943 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -645.178989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.178989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.978989 (E_RNA) where: Base-Base interactions energy: -357.119 where: short stacking energy: -141.788 Base-Backbone interact. energy: -0.248 local terms energy: -154.612226 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -656.407347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.407347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.207347 (E_RNA) where: Base-Base interactions energy: -386.458 where: short stacking energy: -144.696 Base-Backbone interact. energy: 1.019 local terms energy: -137.768296 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -788.931831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.931831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.531831 (E_RNA) where: Base-Base interactions energy: -461.896 where: short stacking energy: -171.170 Base-Backbone interact. energy: -1.328 local terms energy: -185.307702 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -786.984366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.984366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.784366 (E_RNA) where: Base-Base interactions energy: -459.818 where: short stacking energy: -168.806 Base-Backbone interact. energy: -1.295 local terms energy: -183.671412 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: -142.200 (S_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: 12 Temperature: 1.000000 Total energy: -751.474681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.474681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.874681 (E_RNA) where: Base-Base interactions energy: -443.908 where: short stacking energy: -158.172 Base-Backbone interact. energy: -2.440 local terms energy: -166.526913 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -744.886734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.886734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.286734 (E_RNA) where: Base-Base interactions energy: -425.294 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.596 local terms energy: -180.396379 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: -138.600 (S_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: 12 Temperature: 1.100000 Total energy: -708.713670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.713670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.713670 (E_RNA) where: Base-Base interactions energy: -405.920 where: short stacking energy: -141.703 Base-Backbone interact. energy: -0.464 local terms energy: -158.329045 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -713.483789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.483789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.483789 (E_RNA) where: Base-Base interactions energy: -408.045 where: short stacking energy: -161.103 Base-Backbone interact. energy: 0.289 local terms energy: -161.727917 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: -144.000 (S_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: 12 Temperature: 1.200000 Total energy: -676.175396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.175396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.775396 (E_RNA) where: Base-Base interactions energy: -385.882 where: short stacking energy: -153.218 Base-Backbone interact. energy: 1.016 local terms energy: -159.909160 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: -131.400 (S_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: 12 Temperature: 1.250000 Total energy: -679.782131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.782131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.782131 (E_RNA) where: Base-Base interactions energy: -401.399 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.536 local terms energy: -142.847222 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -656.791516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.791516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.391516 (E_RNA) where: Base-Base interactions energy: -378.560 where: short stacking energy: -144.037 Base-Backbone interact. energy: -0.990 local terms energy: -154.842116 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -656.680881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.680881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.680881 (E_RNA) where: Base-Base interactions energy: -370.940 where: short stacking energy: -137.282 Base-Backbone interact. energy: 0.803 local terms energy: -151.543745 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -780.803108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.803108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.803108 (E_RNA) where: Base-Base interactions energy: -464.790 where: short stacking energy: -171.774 Base-Backbone interact. energy: -0.737 local terms energy: -171.276504 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: -144.000 (S_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: 13 Temperature: 0.950000 Total energy: -792.348790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.348790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.348790 (E_RNA) where: Base-Base interactions energy: -460.618 where: short stacking energy: -170.345 Base-Backbone interact. energy: -1.705 local terms energy: -186.025712 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -757.538518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.538518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.538518 (E_RNA) where: Base-Base interactions energy: -439.427 where: short stacking energy: -158.605 Base-Backbone interact. energy: -1.968 local terms energy: -181.144008 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -729.260585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.260585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.660585 (E_RNA) where: Base-Base interactions energy: -429.277 where: short stacking energy: -170.281 Base-Backbone interact. energy: -1.578 local terms energy: -159.805193 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: -138.600 (S_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: 13 Temperature: 1.100000 Total energy: -723.780859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.780859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.580859 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.857 local terms energy: -155.629633 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -721.490427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.490427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.490427 (E_RNA) where: Base-Base interactions energy: -411.710 where: short stacking energy: -155.086 Base-Backbone interact. energy: -1.789 local terms energy: -163.991767 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -686.141381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.141381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.941381 (E_RNA) where: Base-Base interactions energy: -398.026 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.782 local terms energy: -154.133443 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -684.145718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.145718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.745718 (E_RNA) where: Base-Base interactions energy: -391.713 where: short stacking energy: -155.694 Base-Backbone interact. energy: -1.035 local terms energy: -159.997808 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: -131.400 (S_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: 13 Temperature: 1.300000 Total energy: -669.019132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.019132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.819132 (E_RNA) where: Base-Base interactions energy: -391.521 where: short stacking energy: -147.331 Base-Backbone interact. energy: 0.291 local terms energy: -135.588767 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -666.991670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.991670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.591670 (E_RNA) where: Base-Base interactions energy: -385.824 where: short stacking energy: -138.590 Base-Backbone interact. energy: 0.129 local terms energy: -149.897001 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: -131.400 (S_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: -802.805847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.805847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.805847 (E_RNA) where: Base-Base interactions energy: -480.974 where: short stacking energy: -168.701 Base-Backbone interact. energy: -1.815 local terms energy: -176.017315 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -766.723437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.723437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.523437 (E_RNA) where: Base-Base interactions energy: -458.585 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.819 local terms energy: -165.119154 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: -142.200 (S_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: 14 Temperature: 1.000000 Total energy: -750.538218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.538218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.738218 (E_RNA) where: Base-Base interactions energy: -449.365 where: short stacking energy: -157.661 Base-Backbone interact. energy: 4.543 local terms energy: -168.916078 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -740.364367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.364367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.764367 (E_RNA) where: Base-Base interactions energy: -431.294 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.177 local terms energy: -170.292771 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -736.019877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.019877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.019877 (E_RNA) where: Base-Base interactions energy: -435.976 where: short stacking energy: -153.694 Base-Backbone interact. energy: -1.264 local terms energy: -154.779501 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -705.811120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.811120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.611120 (E_RNA) where: Base-Base interactions energy: -417.988 where: short stacking energy: -157.334 Base-Backbone interact. energy: -1.870 local terms energy: -143.753650 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: -142.200 (S_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: -699.480438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.480438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.480438 (E_RNA) where: Base-Base interactions energy: -389.809 where: short stacking energy: -142.957 Base-Backbone interact. energy: 0.290 local terms energy: -174.961108 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -690.142623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.142623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.942623 (E_RNA) where: Base-Base interactions energy: -385.351 where: short stacking energy: -139.473 Base-Backbone interact. energy: -2.078 local terms energy: -169.513371 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: -133.200 (S_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: 14 Temperature: 1.300000 Total energy: -657.034694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.034694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.834694 (E_RNA) where: Base-Base interactions energy: -376.885 where: short stacking energy: -138.089 Base-Backbone interact. energy: -0.638 local terms energy: -146.311637 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -631.393327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.393327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.593327 (E_RNA) where: Base-Base interactions energy: -363.041 where: short stacking energy: -129.756 Base-Backbone interact. energy: -1.812 local terms energy: -129.740620 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: -136.800 (S_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: -795.752554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.752554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.552554 (E_RNA) where: Base-Base interactions energy: -470.793 where: short stacking energy: -171.226 Base-Backbone interact. energy: -1.746 local terms energy: -181.013080 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -777.340706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.340706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.340706 (E_RNA) where: Base-Base interactions energy: -461.427 where: short stacking energy: -173.452 Base-Backbone interact. energy: -0.471 local terms energy: -171.442368 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: -144.000 (S_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: 15 Temperature: 1.000000 Total energy: -759.208500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.208500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.408500 (E_RNA) where: Base-Base interactions energy: -449.244 where: short stacking energy: -169.535 Base-Backbone interact. energy: 1.185 local terms energy: -174.349578 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -736.955528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.955528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.955528 (E_RNA) where: Base-Base interactions energy: -414.978 where: short stacking energy: -155.785 Base-Backbone interact. energy: 1.850 local terms energy: -179.827519 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -721.624090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.624090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424090 (E_RNA) where: Base-Base interactions energy: -420.501 where: short stacking energy: -150.568 Base-Backbone interact. energy: 0.165 local terms energy: -159.087274 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -712.397240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.397240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.397240 (E_RNA) where: Base-Base interactions energy: -407.531 where: short stacking energy: -151.253 Base-Backbone interact. energy: -0.625 local terms energy: -160.240267 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: -144.000 (S_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: -702.931364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.931364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.131364 (E_RNA) where: Base-Base interactions energy: -403.763 where: short stacking energy: -158.057 Base-Backbone interact. energy: -1.051 local terms energy: -161.317370 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: -136.800 (S_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: 15 Temperature: 1.250000 Total energy: -679.932767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.932767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.932767 (E_RNA) where: Base-Base interactions energy: -393.114 where: short stacking energy: -148.651 Base-Backbone interact. energy: -1.085 local terms energy: -141.733612 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -663.219238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.219238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.219238 (E_RNA) where: Base-Base interactions energy: -365.291 where: short stacking energy: -136.014 Base-Backbone interact. energy: -0.137 local terms energy: -162.791517 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -653.554344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.554344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.754344 (E_RNA) where: Base-Base interactions energy: -374.464 where: short stacking energy: -147.393 Base-Backbone interact. energy: -0.631 local terms energy: -141.659221 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: -136.800 (S_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: -806.386442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.386442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.386442 (E_RNA) where: Base-Base interactions energy: -479.418 where: short stacking energy: -174.130 Base-Backbone interact. energy: -1.256 local terms energy: -181.712409 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -769.335752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.335752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.135752 (E_RNA) where: Base-Base interactions energy: -464.212 where: short stacking energy: -175.994 Base-Backbone interact. energy: -1.552 local terms energy: -161.371598 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -756.291830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.291830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.491830 (E_RNA) where: Base-Base interactions energy: -443.230 where: short stacking energy: -168.464 Base-Backbone interact. energy: 0.664 local terms energy: -176.926260 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -740.186346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.186346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.186346 (E_RNA) where: Base-Base interactions energy: -432.831 where: short stacking energy: -161.228 Base-Backbone interact. energy: 0.227 local terms energy: -163.581742 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -693.306101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.306101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.706101 (E_RNA) where: Base-Base interactions energy: -407.833 where: short stacking energy: -151.250 Base-Backbone interact. energy: -1.670 local terms energy: -145.202358 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -708.111895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.111895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.111895 (E_RNA) where: Base-Base interactions energy: -401.241 where: short stacking energy: -152.976 Base-Backbone interact. energy: -0.824 local terms energy: -162.047130 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: -144.000 (S_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: -702.712989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.712989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.312989 (E_RNA) where: Base-Base interactions energy: -394.564 where: short stacking energy: -144.419 Base-Backbone interact. energy: -1.246 local terms energy: -166.502655 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: -140.400 (S_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: 16 Temperature: 1.250000 Total energy: -678.918888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.918888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.318888 (E_RNA) where: Base-Base interactions energy: -388.932 where: short stacking energy: -150.138 Base-Backbone interact. energy: -0.647 local terms energy: -150.739884 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -656.749882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.749882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.549882 (E_RNA) where: Base-Base interactions energy: -377.804 where: short stacking energy: -147.374 Base-Backbone interact. energy: -1.341 local terms energy: -144.404148 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -648.583308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.583308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.783308 (E_RNA) where: Base-Base interactions energy: -369.566 where: short stacking energy: -149.998 Base-Backbone interact. energy: 2.357 local terms energy: -144.574361 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: -136.800 (S_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: -809.023624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.023624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.023624 (E_RNA) where: Base-Base interactions energy: -480.304 where: short stacking energy: -177.182 Base-Backbone interact. energy: -2.514 local terms energy: -182.205472 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -754.059973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.059973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.659973 (E_RNA) where: Base-Base interactions energy: -443.123 where: short stacking energy: -155.857 Base-Backbone interact. energy: 1.745 local terms energy: -172.281620 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -754.572573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.572573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.972573 (E_RNA) where: Base-Base interactions energy: -441.635 where: short stacking energy: -157.619 Base-Backbone interact. energy: -2.237 local terms energy: -172.100447 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -753.382749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.382749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.182749 (E_RNA) where: Base-Base interactions energy: -450.862 where: short stacking energy: -167.617 Base-Backbone interact. energy: -0.874 local terms energy: -159.447203 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: -142.200 (S_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: 17 Temperature: 1.100000 Total energy: -696.222444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.222444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.422444 (E_RNA) where: Base-Base interactions energy: -403.457 where: short stacking energy: -149.088 Base-Backbone interact. energy: -1.449 local terms energy: -154.515774 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: -136.800 (S_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: -700.524046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.524046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.324046 (E_RNA) where: Base-Base interactions energy: -411.205 where: short stacking energy: -150.734 Base-Backbone interact. energy: 0.060 local terms energy: -147.179626 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -695.091735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.091735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.291735 (E_RNA) where: Base-Base interactions energy: -405.123 where: short stacking energy: -148.587 Base-Backbone interact. energy: -1.221 local terms energy: -151.947603 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: -136.800 (S_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: 17 Temperature: 1.250000 Total energy: -669.101922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.101922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.901922 (E_RNA) where: Base-Base interactions energy: -375.713 where: short stacking energy: -140.377 Base-Backbone interact. energy: -0.897 local terms energy: -150.291689 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -642.321181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.321181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.121181 (E_RNA) where: Base-Base interactions energy: -371.976 where: short stacking energy: -131.714 Base-Backbone interact. energy: -0.452 local terms energy: -136.692786 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -647.396454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.396454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.996454 (E_RNA) where: Base-Base interactions energy: -358.733 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.346 local terms energy: -156.917067 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: -131.400 (S_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: 18 Temperature: 0.900000 Total energy: -803.764046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.764046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.764046 (E_RNA) where: Base-Base interactions energy: -474.593 where: short stacking energy: -177.466 Base-Backbone interact. energy: -1.818 local terms energy: -183.353124 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -770.434741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.434741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.834741 (E_RNA) where: Base-Base interactions energy: -456.315 where: short stacking energy: -173.943 Base-Backbone interact. energy: -1.039 local terms energy: -174.480694 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -767.427277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.427277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.227277 (E_RNA) where: Base-Base interactions energy: -440.775 where: short stacking energy: -174.128 Base-Backbone interact. energy: -1.434 local terms energy: -183.018119 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -766.674849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.674849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.874849 (E_RNA) where: Base-Base interactions energy: -449.218 where: short stacking energy: -172.604 Base-Backbone interact. energy: -1.968 local terms energy: -178.688914 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: -136.800 (S_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: 18 Temperature: 1.100000 Total energy: -738.761126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.761126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.561126 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -164.065 Base-Backbone interact. energy: -2.584 local terms energy: -159.870778 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -681.508190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.508190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.708190 (E_RNA) where: Base-Base interactions energy: -395.345 where: short stacking energy: -149.857 Base-Backbone interact. energy: 0.571 local terms energy: -149.933738 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -668.503921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.503921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.103921 (E_RNA) where: Base-Base interactions energy: -381.670 where: short stacking energy: -137.823 Base-Backbone interact. energy: -0.620 local terms energy: -145.814253 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: -140.400 (S_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: 18 Temperature: 1.250000 Total energy: -669.799373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.799373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.599373 (E_RNA) where: Base-Base interactions energy: -388.118 where: short stacking energy: -143.291 Base-Backbone interact. energy: 0.021 local terms energy: -139.502000 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -660.783700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.783700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.983700 (E_RNA) where: Base-Base interactions energy: -385.954 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.930 local terms energy: -146.100246 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -32.906 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -645.534909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.534909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.734909 (E_RNA) where: Base-Base interactions energy: -377.937 where: short stacking energy: -136.162 Base-Backbone interact. energy: -1.122 local terms energy: -138.675628 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: -127.800 (S_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: 19 Temperature: 0.900000 Total energy: -797.436409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.436409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.436409 (E_RNA) where: Base-Base interactions energy: -472.399 where: short stacking energy: -167.139 Base-Backbone interact. energy: -1.709 local terms energy: -179.328119 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -780.511767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.511767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.511767 (E_RNA) where: Base-Base interactions energy: -456.271 where: short stacking energy: -162.397 Base-Backbone interact. energy: 0.419 local terms energy: -180.660275 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -780.138138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.138138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.738138 (E_RNA) where: Base-Base interactions energy: -464.462 where: short stacking energy: -178.550 Base-Backbone interact. energy: -1.058 local terms energy: -174.218321 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -764.716599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.716599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.316599 (E_RNA) where: Base-Base interactions energy: -461.206 where: short stacking energy: -172.756 Base-Backbone interact. energy: 3.489 local terms energy: -166.599546 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: -140.400 (S_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: 19 Temperature: 1.100000 Total energy: -744.099047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.099047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.099047 (E_RNA) where: Base-Base interactions energy: -432.709 where: short stacking energy: -169.452 Base-Backbone interact. energy: -2.595 local terms energy: -164.794871 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -702.112690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.112690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.912690 (E_RNA) where: Base-Base interactions energy: -400.816 where: short stacking energy: -156.586 Base-Backbone interact. energy: -1.075 local terms energy: -158.020934 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -669.703177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.703177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.303177 (E_RNA) where: Base-Base interactions energy: -378.608 where: short stacking energy: -149.158 Base-Backbone interact. energy: 0.692 local terms energy: -160.387158 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -674.346557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.346557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.346557 (E_RNA) where: Base-Base interactions energy: -383.223 where: short stacking energy: -144.888 Base-Backbone interact. energy: -0.592 local terms energy: -146.531680 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: -144.000 (S_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: 19 Temperature: 1.300000 Total energy: -673.516595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.516595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.716595 (E_RNA) where: Base-Base interactions energy: -385.094 where: short stacking energy: -148.806 Base-Backbone interact. energy: -0.659 local terms energy: -150.963431 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -632.035099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.035099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.835099 (E_RNA) where: Base-Base interactions energy: -351.841 where: short stacking energy: -126.866 Base-Backbone interact. energy: -2.024 local terms energy: -144.970705 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: -133.200 (S_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: 20 Temperature: 0.900000 Total energy: -802.318379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.318379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.118379 (E_RNA) where: Base-Base interactions energy: -476.056 where: short stacking energy: -171.685 Base-Backbone interact. energy: -1.874 local terms energy: -182.188095 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -789.379953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.379953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.179953 (E_RNA) where: Base-Base interactions energy: -457.442 where: short stacking energy: -171.965 Base-Backbone interact. energy: -1.476 local terms energy: -188.262586 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -759.436431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.436431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.036431 (E_RNA) where: Base-Base interactions energy: -454.508 where: short stacking energy: -180.969 Base-Backbone interact. energy: -0.686 local terms energy: -163.842774 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -757.668321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.668321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.268321 (E_RNA) where: Base-Base interactions energy: -456.896 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.890 local terms energy: -159.482773 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: -140.400 (S_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: 20 Temperature: 1.100000 Total energy: -743.973370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.973370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.773370 (E_RNA) where: Base-Base interactions energy: -439.929 where: short stacking energy: -161.076 Base-Backbone interact. energy: -2.979 local terms energy: -158.865443 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -691.092754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.092754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.092754 (E_RNA) where: Base-Base interactions energy: -394.381 where: short stacking energy: -150.675 Base-Backbone interact. energy: 0.386 local terms energy: -153.098351 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -692.500234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.500234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.100234 (E_RNA) where: Base-Base interactions energy: -390.220 where: short stacking energy: -152.221 Base-Backbone interact. energy: -2.008 local terms energy: -159.872355 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -649.616819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.616819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.016819 (E_RNA) where: Base-Base interactions energy: -376.815 where: short stacking energy: -144.180 Base-Backbone interact. energy: -1.395 local terms energy: -141.806825 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -641.879371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.879371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.479371 (E_RNA) where: Base-Base interactions energy: -366.786 where: short stacking energy: -130.787 Base-Backbone interact. energy: -1.086 local terms energy: -142.607235 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: -131.400 (S_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: 20 Temperature: 1.350000 Total energy: -665.159122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.159122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.559122 (E_RNA) where: Base-Base interactions energy: -376.577 where: short stacking energy: -144.881 Base-Backbone interact. energy: 0.334 local terms energy: -150.316311 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: -138.600 (S_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: 21 Temperature: 0.900000 Total energy: -795.942772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.942772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.942772 (E_RNA) where: Base-Base interactions energy: -487.398 where: short stacking energy: -176.167 Base-Backbone interact. energy: -1.377 local terms energy: -163.167241 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -749.065797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.065797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.665797 (E_RNA) where: Base-Base interactions energy: -430.870 where: short stacking energy: -161.012 Base-Backbone interact. energy: -1.311 local terms energy: -176.484773 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -772.703022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.703022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.503022 (E_RNA) where: Base-Base interactions energy: -451.279 where: short stacking energy: -162.221 Base-Backbone interact. energy: 0.077 local terms energy: -179.300811 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -759.683519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.683519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.683519 (E_RNA) where: Base-Base interactions energy: -458.234 where: short stacking energy: -170.772 Base-Backbone interact. energy: 5.398 local terms energy: -171.847129 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: -135.000 (S_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: 21 Temperature: 1.100000 Total energy: -720.063484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.063484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.063484 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -164.754 Base-Backbone interact. energy: -1.235 local terms energy: -150.314351 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: -144.000 (S_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: 21 Temperature: 1.150000 Total energy: -703.144370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.144370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.344370 (E_RNA) where: Base-Base interactions energy: -411.460 where: short stacking energy: -155.099 Base-Backbone interact. energy: -1.113 local terms energy: -153.771281 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -677.302934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.302934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.702934 (E_RNA) where: Base-Base interactions energy: -389.466 where: short stacking energy: -143.917 Base-Backbone interact. energy: -1.022 local terms energy: -148.214232 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -652.781765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.781765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.381765 (E_RNA) where: Base-Base interactions energy: -369.541 where: short stacking energy: -129.772 Base-Backbone interact. energy: 0.464 local terms energy: -143.304770 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -650.611184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.611184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.211184 (E_RNA) where: Base-Base interactions energy: -369.182 where: short stacking energy: -137.525 Base-Backbone interact. energy: -0.916 local terms energy: -149.113691 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: -131.400 (S_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: 21 Temperature: 1.350000 Total energy: -685.422778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.422778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.222778 (E_RNA) where: Base-Base interactions energy: -389.134 where: short stacking energy: -152.887 Base-Backbone interact. energy: -0.188 local terms energy: -153.900199 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -804.086368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.086368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.086368 (E_RNA) where: Base-Base interactions energy: -472.720 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.217 local terms energy: -187.149406 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -747.409632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.409632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.209632 (E_RNA) where: Base-Base interactions energy: -426.534 where: short stacking energy: -173.186 Base-Backbone interact. energy: -0.832 local terms energy: -177.844526 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -759.391541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.391541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.991541 (E_RNA) where: Base-Base interactions energy: -469.899 where: short stacking energy: -173.543 Base-Backbone interact. energy: -0.600 local terms energy: -148.492832 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -774.744024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.744024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.744024 (E_RNA) where: Base-Base interactions energy: -447.806 where: short stacking energy: -171.680 Base-Backbone interact. energy: 3.278 local terms energy: -186.216116 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: -144.000 (S_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: 22 Temperature: 1.100000 Total energy: -716.776284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.776284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.776284 (E_RNA) where: Base-Base interactions energy: -413.281 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.914 local terms energy: -167.581471 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: -135.000 (S_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: 22 Temperature: 1.150000 Total energy: -703.676407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.676407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.676407 (E_RNA) where: Base-Base interactions energy: -408.017 where: short stacking energy: -146.127 Base-Backbone interact. energy: -1.146 local terms energy: -150.513084 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -661.007519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.007519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.607519 (E_RNA) where: Base-Base interactions energy: -391.416 where: short stacking energy: -139.493 Base-Backbone interact. energy: 0.140 local terms energy: -138.331530 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -28.367 Dist. restrs. and SS energy: -131.400 (S_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: 22 Temperature: 1.250000 Total energy: -655.993310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.993310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.193310 (E_RNA) where: Base-Base interactions energy: -378.140 where: short stacking energy: -147.752 Base-Backbone interact. energy: -0.637 local terms energy: -149.416363 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: -127.800 (S_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: 22 Temperature: 1.300000 Total energy: -681.728590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.728590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.728590 (E_RNA) where: Base-Base interactions energy: -381.890 where: short stacking energy: -138.558 Base-Backbone interact. energy: -0.415 local terms energy: -155.423277 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -616.687740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.687740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.887740 (E_RNA) where: Base-Base interactions energy: -354.144 where: short stacking energy: -134.447 Base-Backbone interact. energy: 0.947 local terms energy: -126.690351 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -796.949796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.949796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.949796 (E_RNA) where: Base-Base interactions energy: -471.373 where: short stacking energy: -176.687 Base-Backbone interact. energy: -0.452 local terms energy: -181.125577 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -787.450341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.450341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.050341 (E_RNA) where: Base-Base interactions energy: -473.728 where: short stacking energy: -172.452 Base-Backbone interact. energy: 3.098 local terms energy: -176.420284 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: -140.400 (S_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: 23 Temperature: 1.000000 Total energy: -724.845033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.845033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.445033 (E_RNA) where: Base-Base interactions energy: -402.262 where: short stacking energy: -160.605 Base-Backbone interact. energy: -1.887 local terms energy: -180.295711 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -773.676064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.676064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.676064 (E_RNA) where: Base-Base interactions energy: -463.985 where: short stacking energy: -178.672 Base-Backbone interact. energy: 2.276 local terms energy: -176.967332 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: -135.000 (S_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: 23 Temperature: 1.100000 Total energy: -727.864734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.864734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.664734 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.291 local terms energy: -176.127670 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: -133.200 (S_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: 23 Temperature: 1.150000 Total energy: -716.395262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.395262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.995262 (E_RNA) where: Base-Base interactions energy: -405.979 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.755 local terms energy: -169.261313 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -657.220869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.220869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.220869 (E_RNA) where: Base-Base interactions energy: -374.749 where: short stacking energy: -133.898 Base-Backbone interact. energy: -0.933 local terms energy: -146.539180 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: -135.000 (S_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: 23 Temperature: 1.250000 Total energy: -679.847762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.847762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.847762 (E_RNA) where: Base-Base interactions energy: -379.523 where: short stacking energy: -142.148 Base-Backbone interact. energy: 0.998 local terms energy: -166.321994 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -31.362 Dist. restrs. and SS energy: -135.000 (S_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: 23 Temperature: 1.300000 Total energy: -681.487706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.487706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.687706 (E_RNA) where: Base-Base interactions energy: -387.024 where: short stacking energy: -143.292 Base-Backbone interact. energy: 3.116 local terms energy: -160.779323 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -616.056142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.056142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.856142 (E_RNA) where: Base-Base interactions energy: -350.677 where: short stacking energy: -131.995 Base-Backbone interact. energy: -0.642 local terms energy: -131.537239 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: -133.200 (S_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: -794.140555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.140555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.940555 (E_RNA) where: Base-Base interactions energy: -473.516 where: short stacking energy: -171.106 Base-Backbone interact. energy: -1.079 local terms energy: -177.345590 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -789.201143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.201143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.801143 (E_RNA) where: Base-Base interactions energy: -478.225 where: short stacking energy: -166.315 Base-Backbone interact. energy: 1.669 local terms energy: -172.245659 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -779.392088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.392088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.392088 (E_RNA) where: Base-Base interactions energy: -466.528 where: short stacking energy: -180.693 Base-Backbone interact. energy: -1.372 local terms energy: -167.491991 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -744.575701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.575701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.775701 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.385 local terms energy: -177.606152 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: -136.800 (S_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: 24 Temperature: 1.100000 Total energy: -701.704089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.704089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.304089 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.188 local terms energy: -154.920737 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: -131.400 (S_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: 24 Temperature: 1.150000 Total energy: -704.972931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.972931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.772931 (E_RNA) where: Base-Base interactions energy: -409.631 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.564 local terms energy: -152.578117 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -698.927886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.927886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.927886 (E_RNA) where: Base-Base interactions energy: -415.401 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.925 local terms energy: -147.602121 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -630.599794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.599794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.799794 (E_RNA) where: Base-Base interactions energy: -357.513 where: short stacking energy: -131.343 Base-Backbone interact. energy: -0.638 local terms energy: -135.648834 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: -136.800 (S_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: -697.832590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.832590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.632590 (E_RNA) where: Base-Base interactions energy: -397.935 where: short stacking energy: -156.246 Base-Backbone interact. energy: -0.463 local terms energy: -157.234823 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -618.771330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.771330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.771330 (E_RNA) where: Base-Base interactions energy: -357.720 where: short stacking energy: -138.638 Base-Backbone interact. energy: 2.517 local terms energy: -137.568290 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: -126.000 (S_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: -792.854125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.854125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.854125 (E_RNA) where: Base-Base interactions energy: -471.579 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.819 local terms energy: -176.455387 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -785.485893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.485893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.285893 (E_RNA) where: Base-Base interactions energy: -465.103 where: short stacking energy: -175.590 Base-Backbone interact. energy: -2.629 local terms energy: -175.554645 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -786.838008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.838008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.638008 (E_RNA) where: Base-Base interactions energy: -472.813 where: short stacking energy: -168.978 Base-Backbone interact. energy: 1.968 local terms energy: -173.793752 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -726.040006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.040006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.040006 (E_RNA) where: Base-Base interactions energy: -423.309 where: short stacking energy: -155.638 Base-Backbone interact. energy: 1.342 local terms energy: -169.072955 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: -135.000 (S_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: 25 Temperature: 1.100000 Total energy: -721.168612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.168612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.568612 (E_RNA) where: Base-Base interactions energy: -415.605 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.719 local terms energy: -166.244319 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -724.057170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.057170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.657170 (E_RNA) where: Base-Base interactions energy: -424.863 where: short stacking energy: -152.565 Base-Backbone interact. energy: 1.415 local terms energy: -160.209450 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: -140.400 (S_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: 25 Temperature: 1.200000 Total energy: -702.732151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.732151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.332151 (E_RNA) where: Base-Base interactions energy: -393.588 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.738 local terms energy: -168.006304 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: -140.400 (S_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: -674.698837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.698837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.298837 (E_RNA) where: Base-Base interactions energy: -397.462 where: short stacking energy: -154.294 Base-Backbone interact. energy: 0.051 local terms energy: -145.888322 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -640.889813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.889813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.689813 (E_RNA) where: Base-Base interactions energy: -364.958 where: short stacking energy: -137.891 Base-Backbone interact. energy: -0.627 local terms energy: -142.104555 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -28.845 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -624.790920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.790920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.190920 (E_RNA) where: Base-Base interactions energy: -351.502 where: short stacking energy: -132.529 Base-Backbone interact. energy: -0.214 local terms energy: -143.474294 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -30.931 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -794.158277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.158277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.158277 (E_RNA) where: Base-Base interactions energy: -465.959 where: short stacking energy: -153.080 Base-Backbone interact. energy: -0.690 local terms energy: -183.508736 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -802.178561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.178561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.978561 (E_RNA) where: Base-Base interactions energy: -469.560 where: short stacking energy: -178.026 Base-Backbone interact. energy: -1.491 local terms energy: -188.928253 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -793.538238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.538238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.138238 (E_RNA) where: Base-Base interactions energy: -477.843 where: short stacking energy: -172.858 Base-Backbone interact. energy: -2.964 local terms energy: -172.331606 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -701.102300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.102300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.302300 (E_RNA) where: Base-Base interactions energy: -396.013 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.656 local terms energy: -167.632689 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -740.643862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.643862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.443862 (E_RNA) where: Base-Base interactions energy: -435.963 where: short stacking energy: -158.089 Base-Backbone interact. energy: -0.925 local terms energy: -161.555653 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: -142.200 (S_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: 26 Temperature: 1.150000 Total energy: -712.413794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.413794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.813794 (E_RNA) where: Base-Base interactions energy: -411.072 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.997 local terms energy: -170.744241 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -705.819327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.819327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.619327 (E_RNA) where: Base-Base interactions energy: -407.470 where: short stacking energy: -153.171 Base-Backbone interact. energy: -2.756 local terms energy: -153.393372 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -686.317526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.317526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.517526 (E_RNA) where: Base-Base interactions energy: -395.734 where: short stacking energy: -160.478 Base-Backbone interact. energy: -2.204 local terms energy: -151.579237 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -655.523038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.523038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.723038 (E_RNA) where: Base-Base interactions energy: -382.377 where: short stacking energy: -143.299 Base-Backbone interact. energy: 0.085 local terms energy: -136.430491 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -628.073721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.073721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.273721 (E_RNA) where: Base-Base interactions energy: -353.305 where: short stacking energy: -127.439 Base-Backbone interact. energy: 1.933 local terms energy: -139.901947 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -798.270006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.270006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.070006 (E_RNA) where: Base-Base interactions energy: -469.884 where: short stacking energy: -167.601 Base-Backbone interact. energy: 1.096 local terms energy: -187.282333 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: -142.200 (S_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: 27 Temperature: 0.950000 Total energy: -794.547663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.547663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.347663 (E_RNA) where: Base-Base interactions energy: -469.082 where: short stacking energy: -176.230 Base-Backbone interact. energy: 0.151 local terms energy: -183.416364 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -780.054407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.054407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.854407 (E_RNA) where: Base-Base interactions energy: -460.783 where: short stacking energy: -178.975 Base-Backbone interact. energy: -2.818 local terms energy: -174.253022 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -744.412272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.412272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.412272 (E_RNA) where: Base-Base interactions energy: -434.753 where: short stacking energy: -146.518 Base-Backbone interact. energy: 0.325 local terms energy: -165.983990 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -699.012874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.012874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.412874 (E_RNA) where: Base-Base interactions energy: -399.366 where: short stacking energy: -147.414 Base-Backbone interact. energy: -0.896 local terms energy: -160.151418 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: -138.600 (S_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: 27 Temperature: 1.150000 Total energy: -705.963161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.963161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.163161 (E_RNA) where: Base-Base interactions energy: -415.563 where: short stacking energy: -156.591 Base-Backbone interact. energy: 1.768 local terms energy: -155.367970 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -697.693061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.693061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.693061 (E_RNA) where: Base-Base interactions energy: -398.082 where: short stacking energy: -146.432 Base-Backbone interact. energy: -1.288 local terms energy: -154.323641 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -677.747496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.747496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.347496 (E_RNA) where: Base-Base interactions energy: -387.624 where: short stacking energy: -144.826 Base-Backbone interact. energy: -0.698 local terms energy: -149.025566 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -680.409950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.409950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.809950 (E_RNA) where: Base-Base interactions energy: -396.029 where: short stacking energy: -152.800 Base-Backbone interact. energy: 0.356 local terms energy: -146.136826 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -624.670424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.670424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.070424 (E_RNA) where: Base-Base interactions energy: -360.725 where: short stacking energy: -131.518 Base-Backbone interact. energy: -1.420 local terms energy: -132.925428 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: -129.600 (S_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: 28 Temperature: 0.900000 Total energy: -793.419307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.419307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.019307 (E_RNA) where: Base-Base interactions energy: -476.757 where: short stacking energy: -172.361 Base-Backbone interact. energy: -2.695 local terms energy: -173.567055 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: -140.400 (S_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: -800.712580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.712580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.712580 (E_RNA) where: Base-Base interactions energy: -474.578 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.850 local terms energy: -181.284940 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -782.038214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.038214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.838214 (E_RNA) where: Base-Base interactions energy: -471.106 where: short stacking energy: -179.931 Base-Backbone interact. energy: 0.934 local terms energy: -169.665894 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -753.485812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.485812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.285812 (E_RNA) where: Base-Base interactions energy: -450.349 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.880 local terms energy: -160.056856 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: -142.200 (S_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: -705.623438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.623438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.623438 (E_RNA) where: Base-Base interactions energy: -407.178 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.320 local terms energy: -163.125196 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -703.334978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.334978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.134978 (E_RNA) where: Base-Base interactions energy: -384.638 where: short stacking energy: -143.841 Base-Backbone interact. energy: -1.505 local terms energy: -174.991689 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -680.062623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.062623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.262623 (E_RNA) where: Base-Base interactions energy: -383.963 where: short stacking energy: -149.178 Base-Backbone interact. energy: -1.469 local terms energy: -157.831147 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -701.213861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.213861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.613861 (E_RNA) where: Base-Base interactions energy: -402.222 where: short stacking energy: -166.930 Base-Backbone interact. energy: -1.626 local terms energy: -158.765762 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -630.480074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.480074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.680074 (E_RNA) where: Base-Base interactions energy: -361.209 where: short stacking energy: -130.223 Base-Backbone interact. energy: -0.837 local terms energy: -140.633747 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: -127.800 (S_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: 28 Temperature: 1.350000 Total energy: -655.719413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.719413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.919413 (E_RNA) where: Base-Base interactions energy: -386.037 where: short stacking energy: -144.792 Base-Backbone interact. energy: -0.457 local terms energy: -132.426017 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: -136.800 (S_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: 29 Temperature: 0.900000 Total energy: -805.328765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.328765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.128765 (E_RNA) where: Base-Base interactions energy: -480.792 where: short stacking energy: -180.366 Base-Backbone interact. energy: -0.613 local terms energy: -181.724139 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: -142.200 (S_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: -779.927531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.927531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.927531 (E_RNA) where: Base-Base interactions energy: -457.773 where: short stacking energy: -167.540 Base-Backbone interact. energy: -1.181 local terms energy: -176.973081 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -789.951889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.951889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.551889 (E_RNA) where: Base-Base interactions energy: -472.581 where: short stacking energy: -179.557 Base-Backbone interact. energy: -1.261 local terms energy: -175.709199 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -754.604409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.604409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.404409 (E_RNA) where: Base-Base interactions energy: -436.254 where: short stacking energy: -170.854 Base-Backbone interact. energy: -0.720 local terms energy: -175.430000 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: -142.200 (S_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: 29 Temperature: 1.100000 Total energy: -712.768560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.768560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.368560 (E_RNA) where: Base-Base interactions energy: -399.871 where: short stacking energy: -152.040 Base-Backbone interact. energy: -0.801 local terms energy: -171.697265 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -714.035074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.035074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.035074 (E_RNA) where: Base-Base interactions energy: -413.278 where: short stacking energy: -168.481 Base-Backbone interact. energy: 0.289 local terms energy: -166.046143 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -691.844794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.844794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.444794 (E_RNA) where: Base-Base interactions energy: -376.116 where: short stacking energy: -148.000 Base-Backbone interact. energy: 0.696 local terms energy: -176.024763 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -674.787168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.787168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.787168 (E_RNA) where: Base-Base interactions energy: -396.605 where: short stacking energy: -150.108 Base-Backbone interact. energy: -0.194 local terms energy: -142.988885 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -638.234349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.234349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.234349 (E_RNA) where: Base-Base interactions energy: -376.681 where: short stacking energy: -137.987 Base-Backbone interact. energy: 1.479 local terms energy: -128.031737 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: -135.000 (S_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: 29 Temperature: 1.350000 Total energy: -661.256261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.256261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.856261 (E_RNA) where: Base-Base interactions energy: -370.763 where: short stacking energy: -129.313 Base-Backbone interact. energy: -1.333 local terms energy: -148.760275 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: -140.400 (S_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: 30 Temperature: 0.900000 Total energy: -791.821668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.821668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.621668 (E_RNA) where: Base-Base interactions energy: -476.331 where: short stacking energy: -179.225 Base-Backbone interact. energy: -0.453 local terms energy: -172.837844 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: -142.200 (S_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: 30 Temperature: 0.950000 Total energy: -786.513915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.513915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.513915 (E_RNA) where: Base-Base interactions energy: -461.518 where: short stacking energy: -175.246 Base-Backbone interact. energy: -0.979 local terms energy: -180.016582 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -790.488110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.488110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.088110 (E_RNA) where: Base-Base interactions energy: -467.142 where: short stacking energy: -184.381 Base-Backbone interact. energy: -1.251 local terms energy: -181.695732 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -749.744613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.744613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.544613 (E_RNA) where: Base-Base interactions energy: -442.322 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.806 local terms energy: -164.416919 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: -142.200 (S_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: 30 Temperature: 1.100000 Total energy: -739.679070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.679070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.279070 (E_RNA) where: Base-Base interactions energy: -418.775 where: short stacking energy: -180.763 Base-Backbone interact. energy: -1.057 local terms energy: -179.446641 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -699.129137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.129137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.129137 (E_RNA) where: Base-Base interactions energy: -388.305 where: short stacking energy: -160.931 Base-Backbone interact. energy: -1.329 local terms energy: -174.495697 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: -135.000 (S_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: 30 Temperature: 1.200000 Total energy: -663.009004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.009004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.409004 (E_RNA) where: Base-Base interactions energy: -376.345 where: short stacking energy: -147.251 Base-Backbone interact. energy: -0.685 local terms energy: -147.378321 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: -138.600 (S_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: 30 Temperature: 1.250000 Total energy: -668.199031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.199031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.399031 (E_RNA) where: Base-Base interactions energy: -358.851 where: short stacking energy: -125.651 Base-Backbone interact. energy: 0.437 local terms energy: -172.985220 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -660.354448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.354448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.954448 (E_RNA) where: Base-Base interactions energy: -383.076 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.265 local terms energy: -145.613379 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -643.198417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.198417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.198417 (E_RNA) where: Base-Base interactions energy: -360.546 where: short stacking energy: -139.615 Base-Backbone interact. energy: 2.437 local terms energy: -150.089011 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -29.692 Dist. restrs. and SS energy: -135.000 (S_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: 31 Temperature: 0.900000 Total energy: -787.637189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.637189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.837189 (E_RNA) where: Base-Base interactions energy: -459.422 where: short stacking energy: -176.494 Base-Backbone interact. energy: -1.058 local terms energy: -190.356978 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -782.583339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.583339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.383339 (E_RNA) where: Base-Base interactions energy: -459.991 where: short stacking energy: -174.604 Base-Backbone interact. energy: 1.753 local terms energy: -182.145229 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -757.799205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.799205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.599205 (E_RNA) where: Base-Base interactions energy: -443.085 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.341 local terms energy: -172.172802 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -738.826207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.826207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.626207 (E_RNA) where: Base-Base interactions energy: -443.215 where: short stacking energy: -152.764 Base-Backbone interact. energy: -1.249 local terms energy: -152.162661 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: -142.200 (S_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: 31 Temperature: 1.100000 Total energy: -707.266434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.266434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.866434 (E_RNA) where: Base-Base interactions energy: -392.890 where: short stacking energy: -156.601 Base-Backbone interact. energy: 1.441 local terms energy: -175.417653 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: -140.400 (S_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: 31 Temperature: 1.150000 Total energy: -692.729721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.729721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.929721 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -158.814 Base-Backbone interact. energy: 0.126 local terms energy: -158.982979 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -689.829832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.829832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.429832 (E_RNA) where: Base-Base interactions energy: -403.390 where: short stacking energy: -162.095 Base-Backbone interact. energy: 1.039 local terms energy: -156.078838 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: -131.400 (S_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: 31 Temperature: 1.250000 Total energy: -677.293391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.293391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.693391 (E_RNA) where: Base-Base interactions energy: -390.150 where: short stacking energy: -154.910 Base-Backbone interact. energy: -1.241 local terms energy: -147.301570 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -624.926746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.926746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.326746 (E_RNA) where: Base-Base interactions energy: -348.097 where: short stacking energy: -135.653 Base-Backbone interact. energy: 0.948 local terms energy: -148.177346 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -631.163455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.163455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.763455 (E_RNA) where: Base-Base interactions energy: -366.653 where: short stacking energy: -135.654 Base-Backbone interact. energy: 0.919 local terms energy: -134.029232 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: -131.400 (S_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: 32 Temperature: 0.900000 Total energy: -786.066496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.066496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.866496 (E_RNA) where: Base-Base interactions energy: -474.548 where: short stacking energy: -184.811 Base-Backbone interact. energy: -1.558 local terms energy: -167.760200 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -789.456442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.456442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.456442 (E_RNA) where: Base-Base interactions energy: -472.129 where: short stacking energy: -177.791 Base-Backbone interact. energy: -0.831 local terms energy: -172.496320 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -752.370495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.370495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.170495 (E_RNA) where: Base-Base interactions energy: -446.025 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.427 local terms energy: -163.718111 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: -142.200 (S_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: 32 Temperature: 1.050000 Total energy: -733.541121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.541121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.541121 (E_RNA) where: Base-Base interactions energy: -415.843 where: short stacking energy: -156.150 Base-Backbone interact. energy: -1.487 local terms energy: -172.211288 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: -144.000 (S_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: 32 Temperature: 1.100000 Total energy: -708.874664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.874664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.274664 (E_RNA) where: Base-Base interactions energy: -398.313 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.537 local terms energy: -171.424312 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: -138.600 (S_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: 32 Temperature: 1.150000 Total energy: -695.736395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.736395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.736395 (E_RNA) where: Base-Base interactions energy: -383.427 where: short stacking energy: -144.686 Base-Backbone interact. energy: -0.454 local terms energy: -167.855004 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -693.722907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.722907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.322907 (E_RNA) where: Base-Base interactions energy: -393.553 where: short stacking energy: -149.054 Base-Backbone interact. energy: -0.045 local terms energy: -159.724756 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: -140.400 (S_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: 32 Temperature: 1.250000 Total energy: -670.840782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.840782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.240782 (E_RNA) where: Base-Base interactions energy: -374.453 where: short stacking energy: -136.491 Base-Backbone interact. energy: 0.568 local terms energy: -158.355769 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -637.080269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.080269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.480269 (E_RNA) where: Base-Base interactions energy: -372.260 where: short stacking energy: -142.022 Base-Backbone interact. energy: 1.387 local terms energy: -136.607407 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: -129.600 (S_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: 32 Temperature: 1.350000 Total energy: -646.464883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.464883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.464883 (E_RNA) where: Base-Base interactions energy: -363.199 where: short stacking energy: -126.956 Base-Backbone interact. energy: 2.971 local terms energy: -151.236760 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: -135.000 (S_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: 33 Temperature: 0.900000 Total energy: -802.258060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.258060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.458060 (E_RNA) where: Base-Base interactions energy: -482.058 where: short stacking energy: -177.577 Base-Backbone interact. energy: -1.762 local terms energy: -181.637713 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -789.518977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.518977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.518977 (E_RNA) where: Base-Base interactions energy: -472.704 where: short stacking energy: -171.482 Base-Backbone interact. energy: -1.607 local terms energy: -171.207874 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -730.569383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.569383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.569383 (E_RNA) where: Base-Base interactions energy: -418.185 where: short stacking energy: -159.655 Base-Backbone interact. energy: 1.379 local terms energy: -169.762770 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: -144.000 (S_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: 33 Temperature: 1.050000 Total energy: -731.844951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.844951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.644951 (E_RNA) where: Base-Base interactions energy: -420.024 where: short stacking energy: -163.393 Base-Backbone interact. energy: -1.195 local terms energy: -168.425556 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: -142.200 (S_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: 33 Temperature: 1.100000 Total energy: -715.837690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.837690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.837690 (E_RNA) where: Base-Base interactions energy: -415.358 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.544 local terms energy: -164.935622 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: -135.000 (S_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: 33 Temperature: 1.150000 Total energy: -702.684509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.684509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.084509 (E_RNA) where: Base-Base interactions energy: -398.150 where: short stacking energy: -152.651 Base-Backbone interact. energy: -2.636 local terms energy: -163.298882 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -684.572483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.572483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.572483 (E_RNA) where: Base-Base interactions energy: -391.246 where: short stacking energy: -148.071 Base-Backbone interact. energy: -1.189 local terms energy: -157.138361 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -667.107165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.107165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.507165 (E_RNA) where: Base-Base interactions energy: -380.349 where: short stacking energy: -144.014 Base-Backbone interact. energy: 0.806 local terms energy: -157.964446 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: -129.600 (S_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: 33 Temperature: 1.300000 Total energy: -635.867412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.867412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.067412 (E_RNA) where: Base-Base interactions energy: -355.106 where: short stacking energy: -135.239 Base-Backbone interact. energy: 1.783 local terms energy: -145.744888 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: -136.800 (S_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: 33 Temperature: 1.350000 Total energy: -633.022378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.022378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.022378 (E_RNA) where: Base-Base interactions energy: -358.417 where: short stacking energy: -137.661 Base-Backbone interact. energy: -0.386 local terms energy: -148.219351 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -27.981 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -799.131086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.131086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.131086 (E_RNA) where: Base-Base interactions energy: -460.736 where: short stacking energy: -171.141 Base-Backbone interact. energy: -2.409 local terms energy: -191.985507 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: -144.000 (S_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: 34 Temperature: 0.950000 Total energy: -785.960227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.960227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.760227 (E_RNA) where: Base-Base interactions energy: -464.047 where: short stacking energy: -173.618 Base-Backbone interact. energy: -1.248 local terms energy: -178.465726 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -765.453430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.453430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.453430 (E_RNA) where: Base-Base interactions energy: -447.969 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.353 local terms energy: -173.131568 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -741.373145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.373145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.173145 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -162.395 Base-Backbone interact. energy: 0.351 local terms energy: -177.595580 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: -142.200 (S_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: -736.492631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.492631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.492631 (E_RNA) where: Base-Base interactions energy: -416.703 where: short stacking energy: -169.475 Base-Backbone interact. energy: -1.392 local terms energy: -174.398132 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: -144.000 (S_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: -689.657081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.657081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.657081 (E_RNA) where: Base-Base interactions energy: -393.276 where: short stacking energy: -154.127 Base-Backbone interact. energy: -1.033 local terms energy: -151.348517 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -704.915495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.915495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.115495 (E_RNA) where: Base-Base interactions energy: -398.390 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.959 local terms energy: -168.766467 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -661.605520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.605520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.805520 (E_RNA) where: Base-Base interactions energy: -383.898 where: short stacking energy: -136.932 Base-Backbone interact. energy: 0.827 local terms energy: -150.734449 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -663.714797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.714797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.114797 (E_RNA) where: Base-Base interactions energy: -382.288 where: short stacking energy: -148.409 Base-Backbone interact. energy: -0.755 local terms energy: -151.071539 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: -129.600 (S_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: 34 Temperature: 1.350000 Total energy: -650.816581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.816581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.216581 (E_RNA) where: Base-Base interactions energy: -353.792 where: short stacking energy: -148.719 Base-Backbone interact. energy: -1.098 local terms energy: -166.326604 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -807.663821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.663821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.663821 (E_RNA) where: Base-Base interactions energy: -471.013 where: short stacking energy: -180.507 Base-Backbone interact. energy: -0.662 local terms energy: -191.988572 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -797.021428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.021428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.821428 (E_RNA) where: Base-Base interactions energy: -471.911 where: short stacking energy: -179.661 Base-Backbone interact. energy: -0.302 local terms energy: -182.608425 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -766.172185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.172185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.972185 (E_RNA) where: Base-Base interactions energy: -440.457 where: short stacking energy: -173.236 Base-Backbone interact. energy: -0.182 local terms energy: -183.333557 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: -142.200 (S_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: -721.380918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.380918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.380918 (E_RNA) where: Base-Base interactions energy: -405.049 where: short stacking energy: -164.966 Base-Backbone interact. energy: 0.798 local terms energy: -173.129354 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: -144.000 (S_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: 35 Temperature: 1.100000 Total energy: -736.783452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.783452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.783452 (E_RNA) where: Base-Base interactions energy: -429.533 where: short stacking energy: -159.754 Base-Backbone interact. energy: -2.430 local terms energy: -160.820170 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -754.438322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.438322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.038322 (E_RNA) where: Base-Base interactions energy: -447.823 where: short stacking energy: -166.219 Base-Backbone interact. energy: 1.656 local terms energy: -167.871063 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -669.991908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.991908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.791908 (E_RNA) where: Base-Base interactions energy: -395.797 where: short stacking energy: -152.997 Base-Backbone interact. energy: 0.308 local terms energy: -141.302641 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -31.390 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -673.152104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.152104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.552104 (E_RNA) where: Base-Base interactions energy: -393.777 where: short stacking energy: -146.113 Base-Backbone interact. energy: -0.651 local terms energy: -140.124570 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -657.982527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.982527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.982527 (E_RNA) where: Base-Base interactions energy: -365.611 where: short stacking energy: -140.535 Base-Backbone interact. energy: -0.548 local terms energy: -156.823443 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: -135.000 (S_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: 35 Temperature: 1.350000 Total energy: -641.424398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.424398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.624398 (E_RNA) where: Base-Base interactions energy: -365.912 where: short stacking energy: -140.367 Base-Backbone interact. energy: 1.609 local terms energy: -149.321455 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -801.261332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.261332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.061332 (E_RNA) where: Base-Base interactions energy: -475.809 where: short stacking energy: -179.554 Base-Backbone interact. energy: -0.367 local terms energy: -182.885221 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -796.625994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.625994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.425994 (E_RNA) where: Base-Base interactions energy: -474.737 where: short stacking energy: -172.371 Base-Backbone interact. energy: -1.031 local terms energy: -178.658581 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: -142.200 (S_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: -729.979493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.979493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.979493 (E_RNA) where: Base-Base interactions energy: -412.733 where: short stacking energy: -158.765 Base-Backbone interact. energy: -1.031 local terms energy: -181.215728 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -781.395781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.395781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.195781 (E_RNA) where: Base-Base interactions energy: -463.409 where: short stacking energy: -178.248 Base-Backbone interact. energy: -1.629 local terms energy: -174.157750 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: -142.200 (S_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: 36 Temperature: 1.100000 Total energy: -726.083374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.083374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.083374 (E_RNA) where: Base-Base interactions energy: -429.076 where: short stacking energy: -160.813 Base-Backbone interact. energy: -2.683 local terms energy: -159.324201 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -722.912055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.912055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.512055 (E_RNA) where: Base-Base interactions energy: -416.160 where: short stacking energy: -149.637 Base-Backbone interact. energy: -2.321 local terms energy: -164.031038 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -685.654489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.654489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.454489 (E_RNA) where: Base-Base interactions energy: -391.160 where: short stacking energy: -153.645 Base-Backbone interact. energy: -1.691 local terms energy: -150.603599 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -659.608663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.608663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.808663 (E_RNA) where: Base-Base interactions energy: -371.507 where: short stacking energy: -142.530 Base-Backbone interact. energy: 1.004 local terms energy: -152.304937 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -657.844881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.844881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.444881 (E_RNA) where: Base-Base interactions energy: -365.694 where: short stacking energy: -143.603 Base-Backbone interact. energy: -1.368 local terms energy: -159.382520 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: -131.400 (S_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: -630.519452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.519452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.919452 (E_RNA) where: Base-Base interactions energy: -373.894 where: short stacking energy: -147.642 Base-Backbone interact. energy: 4.296 local terms energy: -131.321408 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -802.145557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.145557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.145557 (E_RNA) where: Base-Base interactions energy: -473.139 where: short stacking energy: -176.226 Base-Backbone interact. energy: -1.480 local terms energy: -183.526661 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: -144.000 (S_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: 37 Temperature: 0.950000 Total energy: -804.937389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.937389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.737389 (E_RNA) where: Base-Base interactions energy: -483.325 where: short stacking energy: -177.863 Base-Backbone interact. energy: -0.778 local terms energy: -178.633634 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: -142.200 (S_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: -731.398690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.398690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.198690 (E_RNA) where: Base-Base interactions energy: -423.977 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.452 local terms energy: -164.770330 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -781.177975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.177975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.777975 (E_RNA) where: Base-Base interactions energy: -466.365 where: short stacking energy: -177.686 Base-Backbone interact. energy: 1.390 local terms energy: -175.802844 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: -140.400 (S_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: 37 Temperature: 1.100000 Total energy: -728.127189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.127189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.127189 (E_RNA) where: Base-Base interactions energy: -420.962 where: short stacking energy: -156.735 Base-Backbone interact. energy: 3.160 local terms energy: -175.325155 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -722.933804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.933804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.933804 (E_RNA) where: Base-Base interactions energy: -406.925 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.520 local terms energy: -171.489471 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -703.318958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.318958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.318958 (E_RNA) where: Base-Base interactions energy: -398.841 where: short stacking energy: -150.771 Base-Backbone interact. energy: -1.891 local terms energy: -158.586571 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: -144.000 (S_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: 37 Temperature: 1.250000 Total energy: -660.582436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.582436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.982436 (E_RNA) where: Base-Base interactions energy: -389.761 where: short stacking energy: -156.079 Base-Backbone interact. energy: -1.304 local terms energy: -139.917553 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -662.281868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.281868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.481868 (E_RNA) where: Base-Base interactions energy: -379.612 where: short stacking energy: -145.092 Base-Backbone interact. energy: -1.651 local terms energy: -144.218688 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: -136.800 (S_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: -612.635863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.635863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.835863 (E_RNA) where: Base-Base interactions energy: -340.598 where: short stacking energy: -124.118 Base-Backbone interact. energy: -0.403 local terms energy: -143.834765 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -793.724181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.724181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.724181 (E_RNA) where: Base-Base interactions energy: -463.047 where: short stacking energy: -176.368 Base-Backbone interact. energy: -0.900 local terms energy: -185.777459 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -786.240388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.240388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.240388 (E_RNA) where: Base-Base interactions energy: -469.771 where: short stacking energy: -178.655 Base-Backbone interact. energy: -0.214 local terms energy: -172.255759 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -778.450754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.450754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.450754 (E_RNA) where: Base-Base interactions energy: -463.973 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.199 local terms energy: -170.278640 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: -144.000 (S_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: -733.588057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.588057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.188057 (E_RNA) where: Base-Base interactions energy: -415.987 where: short stacking energy: -160.144 Base-Backbone interact. energy: 0.634 local terms energy: -177.835177 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -720.598986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.598986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.398986 (E_RNA) where: Base-Base interactions energy: -410.992 where: short stacking energy: -166.307 Base-Backbone interact. energy: 0.295 local terms energy: -167.701547 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -705.715591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.715591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.515591 (E_RNA) where: Base-Base interactions energy: -406.414 where: short stacking energy: -151.107 Base-Backbone interact. energy: -2.200 local terms energy: -154.901437 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: -142.200 (S_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: 38 Temperature: 1.200000 Total energy: -691.550491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.550491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.550491 (E_RNA) where: Base-Base interactions energy: -398.185 where: short stacking energy: -155.802 Base-Backbone interact. energy: -0.454 local terms energy: -157.910644 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: -135.000 (S_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: 38 Temperature: 1.250000 Total energy: -697.386843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.386843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.586843 (E_RNA) where: Base-Base interactions energy: -405.363 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.564 local terms energy: -154.659919 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -640.078508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.078508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.278508 (E_RNA) where: Base-Base interactions energy: -377.936 where: short stacking energy: -143.440 Base-Backbone interact. energy: 0.227 local terms energy: -134.569602 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: -127.800 (S_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: 38 Temperature: 1.350000 Total energy: -639.485952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.485952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.885952 (E_RNA) where: Base-Base interactions energy: -357.759 where: short stacking energy: -129.324 Base-Backbone interact. energy: -0.356 local terms energy: -142.770838 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -793.246847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.246847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.046847 (E_RNA) where: Base-Base interactions energy: -460.371 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.583 local terms energy: -190.093164 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -796.279089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.279089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.879089 (E_RNA) where: Base-Base interactions energy: -463.708 where: short stacking energy: -181.426 Base-Backbone interact. energy: -0.853 local terms energy: -191.318029 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -796.161078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.161078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.961078 (E_RNA) where: Base-Base interactions energy: -477.850 where: short stacking energy: -186.515 Base-Backbone interact. energy: -3.347 local terms energy: -172.764659 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: -142.200 (S_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: 39 Temperature: 1.050000 Total energy: -722.169018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.169018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.969018 (E_RNA) where: Base-Base interactions energy: -412.765 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.344 local terms energy: -166.860417 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: -142.200 (S_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: 39 Temperature: 1.100000 Total energy: -724.602448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.602448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.202448 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -162.939 Base-Backbone interact. energy: 1.289 local terms energy: -170.970587 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: -140.400 (S_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: 39 Temperature: 1.150000 Total energy: -690.333453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.333453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.933453 (E_RNA) where: Base-Base interactions energy: -396.684 where: short stacking energy: -159.139 Base-Backbone interact. energy: 0.087 local terms energy: -153.335978 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -693.340426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.340426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.740426 (E_RNA) where: Base-Base interactions energy: -404.461 where: short stacking energy: -142.385 Base-Backbone interact. energy: -0.847 local terms energy: -149.431901 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: -138.600 (S_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: 39 Temperature: 1.250000 Total energy: -679.707111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.707111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.707111 (E_RNA) where: Base-Base interactions energy: -395.256 where: short stacking energy: -146.829 Base-Backbone interact. energy: -0.797 local terms energy: -148.653875 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -636.406579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.406579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.606579 (E_RNA) where: Base-Base interactions energy: -373.465 where: short stacking energy: -144.659 Base-Backbone interact. energy: 0.382 local terms energy: -135.523954 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: -127.800 (S_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: 39 Temperature: 1.350000 Total energy: -645.910600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.910600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.910600 (E_RNA) where: Base-Base interactions energy: -361.429 where: short stacking energy: -132.324 Base-Backbone interact. energy: -0.557 local terms energy: -148.924723 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -797.216959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.216959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.216959 (E_RNA) where: Base-Base interactions energy: -473.179 where: short stacking energy: -174.315 Base-Backbone interact. energy: 0.184 local terms energy: -180.222329 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: -144.000 (S_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: 40 Temperature: 0.950000 Total energy: -783.126629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.126629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.126629 (E_RNA) where: Base-Base interactions energy: -464.662 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.120 local terms energy: -174.344105 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: -144.000 (S_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: 40 Temperature: 1.000000 Total energy: -749.032047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.032047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.032047 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -176.578 Base-Backbone interact. energy: -0.158 local terms energy: -179.275826 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -788.463822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.463822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.263822 (E_RNA) where: Base-Base interactions energy: -461.359 where: short stacking energy: -177.568 Base-Backbone interact. energy: 0.464 local terms energy: -185.368098 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: -142.200 (S_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: -730.695935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.695935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.695935 (E_RNA) where: Base-Base interactions energy: -418.281 where: short stacking energy: -156.437 Base-Backbone interact. energy: 0.647 local terms energy: -169.061536 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: -144.000 (S_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: 40 Temperature: 1.150000 Total energy: -658.292024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.292024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.492024 (E_RNA) where: Base-Base interactions energy: -374.975 where: short stacking energy: -139.755 Base-Backbone interact. energy: -0.566 local terms energy: -145.950591 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -678.430453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.430453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.430453 (E_RNA) where: Base-Base interactions energy: -384.872 where: short stacking energy: -145.237 Base-Backbone interact. energy: -0.494 local terms energy: -158.064552 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -719.387276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.387276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.387276 (E_RNA) where: Base-Base interactions energy: -419.317 where: short stacking energy: -167.082 Base-Backbone interact. energy: 1.468 local terms energy: -166.538726 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: -135.000 (S_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: -659.912666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.912666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.112666 (E_RNA) where: Base-Base interactions energy: -362.776 where: short stacking energy: -141.529 Base-Backbone interact. energy: 2.792 local terms energy: -163.128390 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -651.680717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.680717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.680717 (E_RNA) where: Base-Base interactions energy: -376.895 where: short stacking energy: -145.318 Base-Backbone interact. energy: -0.312 local terms energy: -139.473688 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -806.931602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.931602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.931602 (E_RNA) where: Base-Base interactions energy: -474.487 where: short stacking energy: -173.274 Base-Backbone interact. energy: -0.873 local terms energy: -187.570826 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: -144.000 (S_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: 41 Temperature: 0.950000 Total energy: -789.892491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.892491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.692491 (E_RNA) where: Base-Base interactions energy: -468.396 where: short stacking energy: -180.743 Base-Backbone interact. energy: -1.085 local terms energy: -178.211437 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: -142.200 (S_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: 41 Temperature: 1.000000 Total energy: -742.116213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.116213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.116213 (E_RNA) where: Base-Base interactions energy: -424.478 where: short stacking energy: -174.105 Base-Backbone interact. energy: 1.238 local terms energy: -174.875879 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -762.860299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.860299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.660299 (E_RNA) where: Base-Base interactions energy: -448.574 where: short stacking energy: -166.395 Base-Backbone interact. energy: -1.311 local terms energy: -170.775532 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: -142.200 (S_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: -711.657240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.657240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.057240 (E_RNA) where: Base-Base interactions energy: -407.200 where: short stacking energy: -162.111 Base-Backbone interact. energy: -1.347 local terms energy: -164.509731 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -679.510075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.510075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.310075 (E_RNA) where: Base-Base interactions energy: -387.673 where: short stacking energy: -155.344 Base-Backbone interact. energy: 0.468 local terms energy: -159.105285 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: -133.200 (S_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: 41 Temperature: 1.200000 Total energy: -674.363654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.363654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.163654 (E_RNA) where: Base-Base interactions energy: -393.447 where: short stacking energy: -140.125 Base-Backbone interact. energy: -1.177 local terms energy: -146.539761 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: -133.200 (S_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: 41 Temperature: 1.250000 Total energy: -656.654479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.654479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.854479 (E_RNA) where: Base-Base interactions energy: -376.362 where: short stacking energy: -139.860 Base-Backbone interact. energy: -0.316 local terms energy: -143.176369 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -682.916862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.916862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.916862 (E_RNA) where: Base-Base interactions energy: -386.844 where: short stacking energy: -145.723 Base-Backbone interact. energy: 0.940 local terms energy: -162.012558 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -666.029341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.029341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.829341 (E_RNA) where: Base-Base interactions energy: -386.132 where: short stacking energy: -140.162 Base-Backbone interact. energy: 0.154 local terms energy: -146.850955 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -800.299586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.299586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.099586 (E_RNA) where: Base-Base interactions energy: -474.909 where: short stacking energy: -171.400 Base-Backbone interact. energy: -1.126 local terms energy: -182.064596 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -790.289712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.289712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.289712 (E_RNA) where: Base-Base interactions energy: -463.663 where: short stacking energy: -176.943 Base-Backbone interact. energy: 0.111 local terms energy: -182.737659 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -786.019725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.019725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.819725 (E_RNA) where: Base-Base interactions energy: -460.804 where: short stacking energy: -179.898 Base-Backbone interact. energy: -1.502 local terms energy: -181.513588 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -729.742573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.742573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.542573 (E_RNA) where: Base-Base interactions energy: -416.597 where: short stacking energy: -162.389 Base-Backbone interact. energy: -1.079 local terms energy: -169.866490 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: -142.200 (S_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: -703.656992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.656992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.056992 (E_RNA) where: Base-Base interactions energy: -398.251 where: short stacking energy: -161.725 Base-Backbone interact. energy: -1.152 local terms energy: -165.654089 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: -138.600 (S_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: 42 Temperature: 1.150000 Total energy: -672.843650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.843650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.243650 (E_RNA) where: Base-Base interactions energy: -366.005 where: short stacking energy: -141.705 Base-Backbone interact. energy: -0.171 local terms energy: -168.067850 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -685.490013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.490013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.290013 (E_RNA) where: Base-Base interactions energy: -384.408 where: short stacking energy: -156.800 Base-Backbone interact. energy: -2.218 local terms energy: -156.664598 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -661.747603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.747603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.747603 (E_RNA) where: Base-Base interactions energy: -378.850 where: short stacking energy: -136.049 Base-Backbone interact. energy: -0.230 local terms energy: -156.667999 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -658.555557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.555557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.555557 (E_RNA) where: Base-Base interactions energy: -372.571 where: short stacking energy: -142.611 Base-Backbone interact. energy: -0.452 local terms energy: -150.532946 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: -135.000 (S_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: -670.665288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.665288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.465288 (E_RNA) where: Base-Base interactions energy: -391.455 where: short stacking energy: -145.190 Base-Backbone interact. energy: 3.079 local terms energy: -149.089661 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -794.599482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.599482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.399482 (E_RNA) where: Base-Base interactions energy: -483.767 where: short stacking energy: -175.883 Base-Backbone interact. energy: -1.847 local terms energy: -166.786056 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: -142.200 (S_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: -778.965678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.965678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.365678 (E_RNA) where: Base-Base interactions energy: -466.020 where: short stacking energy: -177.632 Base-Backbone interact. energy: -0.796 local terms energy: -173.549769 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -776.106125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.106125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.106125 (E_RNA) where: Base-Base interactions energy: -453.355 where: short stacking energy: -178.661 Base-Backbone interact. energy: -0.119 local terms energy: -178.632217 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: -144.000 (S_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: 43 Temperature: 1.050000 Total energy: -708.390496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.390496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.390496 (E_RNA) where: Base-Base interactions energy: -411.537 where: short stacking energy: -159.950 Base-Backbone interact. energy: -1.321 local terms energy: -160.532278 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -724.477053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.477053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.077053 (E_RNA) where: Base-Base interactions energy: -427.939 where: short stacking energy: -164.516 Base-Backbone interact. energy: -1.322 local terms energy: -154.816728 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -688.987327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.987327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.587327 (E_RNA) where: Base-Base interactions energy: -395.875 where: short stacking energy: -157.415 Base-Backbone interact. energy: 0.334 local terms energy: -153.046105 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -677.444106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.444106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.444106 (E_RNA) where: Base-Base interactions energy: -387.455 where: short stacking energy: -147.576 Base-Backbone interact. energy: 2.603 local terms energy: -157.591637 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -32.268 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -678.567532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.567532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.367532 (E_RNA) where: Base-Base interactions energy: -394.898 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.359 local terms energy: -150.109788 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -646.265232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.265232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.065232 (E_RNA) where: Base-Base interactions energy: -381.535 where: short stacking energy: -134.707 Base-Backbone interact. energy: -0.435 local terms energy: -131.095567 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: -133.200 (S_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: -673.749280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.749280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.949280 (E_RNA) where: Base-Base interactions energy: -378.845 where: short stacking energy: -130.270 Base-Backbone interact. energy: -1.208 local terms energy: -156.896147 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: -136.800 (S_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: -798.796219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.796219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.796219 (E_RNA) where: Base-Base interactions energy: -473.500 where: short stacking energy: -175.817 Base-Backbone interact. energy: -1.178 local terms energy: -180.118865 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -785.374327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.374327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.374327 (E_RNA) where: Base-Base interactions energy: -461.659 where: short stacking energy: -170.739 Base-Backbone interact. energy: 0.397 local terms energy: -180.112932 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -790.966922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.966922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.966922 (E_RNA) where: Base-Base interactions energy: -471.149 where: short stacking energy: -180.346 Base-Backbone interact. energy: -4.156 local terms energy: -171.661987 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: -144.000 (S_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: 44 Temperature: 1.050000 Total energy: -703.337037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.337037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.737037 (E_RNA) where: Base-Base interactions energy: -388.876 where: short stacking energy: -153.248 Base-Backbone interact. energy: 0.209 local terms energy: -176.070161 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -723.107382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.107382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.707382 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.543 local terms energy: -158.323387 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -689.596920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.596920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.596920 (E_RNA) where: Base-Base interactions energy: -396.760 where: short stacking energy: -161.271 Base-Backbone interact. energy: 0.047 local terms energy: -157.884130 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -695.073324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.073324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.073324 (E_RNA) where: Base-Base interactions energy: -402.347 where: short stacking energy: -163.026 Base-Backbone interact. energy: 0.524 local terms energy: -158.250742 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: -135.000 (S_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: 44 Temperature: 1.250000 Total energy: -664.116567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.116567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.116567 (E_RNA) where: Base-Base interactions energy: -399.516 where: short stacking energy: -144.998 Base-Backbone interact. energy: 1.992 local terms energy: -131.592177 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: -135.000 (S_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: -674.400458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.400458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.600458 (E_RNA) where: Base-Base interactions energy: -388.210 where: short stacking energy: -154.828 Base-Backbone interact. energy: -2.329 local terms energy: -147.062218 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -624.264568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.264568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.464568 (E_RNA) where: Base-Base interactions energy: -378.678 where: short stacking energy: -146.376 Base-Backbone interact. energy: -0.654 local terms energy: -117.132299 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: -127.800 (S_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: -803.213116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.213116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.213116 (E_RNA) where: Base-Base interactions energy: -468.534 where: short stacking energy: -174.382 Base-Backbone interact. energy: -1.972 local terms energy: -188.706925 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -788.924831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.924831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.724831 (E_RNA) where: Base-Base interactions energy: -465.715 where: short stacking energy: -181.531 Base-Backbone interact. energy: -1.764 local terms energy: -179.245470 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -764.987688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.987688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.987688 (E_RNA) where: Base-Base interactions energy: -451.271 where: short stacking energy: -159.510 Base-Backbone interact. energy: -1.007 local terms energy: -168.709067 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -747.727844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.727844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.327844 (E_RNA) where: Base-Base interactions energy: -425.660 where: short stacking energy: -160.873 Base-Backbone interact. energy: -1.048 local terms energy: -180.619810 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -696.590251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.590251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.590251 (E_RNA) where: Base-Base interactions energy: -399.258 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.652 local terms energy: -161.680653 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: -135.000 (S_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: -689.703577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.703577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.903577 (E_RNA) where: Base-Base interactions energy: -385.930 where: short stacking energy: -148.970 Base-Backbone interact. energy: -0.978 local terms energy: -165.995919 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -692.372184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.372184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.572184 (E_RNA) where: Base-Base interactions energy: -380.901 where: short stacking energy: -148.682 Base-Backbone interact. energy: -2.451 local terms energy: -172.219721 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: -136.800 (S_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: -679.207758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.207758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.007758 (E_RNA) where: Base-Base interactions energy: -394.555 where: short stacking energy: -161.137 Base-Backbone interact. energy: -1.552 local terms energy: -149.901170 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -650.890176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.890176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.890176 (E_RNA) where: Base-Base interactions energy: -364.985 where: short stacking energy: -132.415 Base-Backbone interact. energy: 2.113 local terms energy: -153.018222 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -647.645156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.645156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.845156 (E_RNA) where: Base-Base interactions energy: -385.354 where: short stacking energy: -150.207 Base-Backbone interact. energy: 0.864 local terms energy: -135.354692 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -805.618915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.618915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.618915 (E_RNA) where: Base-Base interactions energy: -467.979 where: short stacking energy: -187.461 Base-Backbone interact. energy: -0.532 local terms energy: -193.108397 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -789.700866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.700866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.700866 (E_RNA) where: Base-Base interactions energy: -460.041 where: short stacking energy: -180.867 Base-Backbone interact. energy: -1.078 local terms energy: -184.581830 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: -144.000 (S_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: -745.360129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.360129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.960129 (E_RNA) where: Base-Base interactions energy: -423.990 where: short stacking energy: -163.711 Base-Backbone interact. energy: -1.446 local terms energy: -179.523701 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -758.057127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.057127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.857127 (E_RNA) where: Base-Base interactions energy: -449.159 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.117 local terms energy: -166.581477 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: -142.200 (S_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: 46 Temperature: 1.100000 Total energy: -709.916763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.916763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.116763 (E_RNA) where: Base-Base interactions energy: -419.500 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.927 local terms energy: -152.690073 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: -136.800 (S_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: 46 Temperature: 1.150000 Total energy: -701.316585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.316585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.516585 (E_RNA) where: Base-Base interactions energy: -388.273 where: short stacking energy: -154.318 Base-Backbone interact. energy: -0.726 local terms energy: -175.517579 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -683.031851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.031851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.831851 (E_RNA) where: Base-Base interactions energy: -407.118 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.389 local terms energy: -151.324380 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -693.459290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.459290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.859290 (E_RNA) where: Base-Base interactions energy: -389.809 where: short stacking energy: -159.448 Base-Backbone interact. energy: 0.831 local terms energy: -165.881467 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -640.325998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.325998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.525998 (E_RNA) where: Base-Base interactions energy: -373.095 where: short stacking energy: -135.154 Base-Backbone interact. energy: 0.035 local terms energy: -139.466007 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -632.019081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.019081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.419081 (E_RNA) where: Base-Base interactions energy: -355.353 where: short stacking energy: -132.939 Base-Backbone interact. energy: 1.269 local terms energy: -139.335195 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -804.946133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.946133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.946133 (E_RNA) where: Base-Base interactions energy: -477.862 where: short stacking energy: -187.562 Base-Backbone interact. energy: -1.060 local terms energy: -182.024855 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: -144.000 (S_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: 47 Temperature: 0.950000 Total energy: -799.980635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.980635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.780635 (E_RNA) where: Base-Base interactions energy: -468.456 where: short stacking energy: -181.452 Base-Backbone interact. energy: -1.378 local terms energy: -187.946872 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: -142.200 (S_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: 47 Temperature: 1.000000 Total energy: -741.373758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.373758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.373758 (E_RNA) where: Base-Base interactions energy: -427.405 where: short stacking energy: -157.391 Base-Backbone interact. energy: -1.181 local terms energy: -168.787843 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -772.623131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.623131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.023131 (E_RNA) where: Base-Base interactions energy: -456.584 where: short stacking energy: -179.601 Base-Backbone interact. energy: -1.035 local terms energy: -176.404793 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: -138.600 (S_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: 47 Temperature: 1.100000 Total energy: -723.041424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.041424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.241424 (E_RNA) where: Base-Base interactions energy: -420.583 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.921 local terms energy: -164.737016 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: -136.800 (S_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: 47 Temperature: 1.150000 Total energy: -691.272314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.272314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.672314 (E_RNA) where: Base-Base interactions energy: -397.531 where: short stacking energy: -150.163 Base-Backbone interact. energy: -0.228 local terms energy: -154.913052 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -678.260349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.260349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.660349 (E_RNA) where: Base-Base interactions energy: -401.641 where: short stacking energy: -150.664 Base-Backbone interact. energy: -0.629 local terms energy: -146.390284 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: -129.600 (S_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: 47 Temperature: 1.250000 Total energy: -676.400939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.400939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.800939 (E_RNA) where: Base-Base interactions energy: -388.509 where: short stacking energy: -158.861 Base-Backbone interact. energy: 0.381 local terms energy: -149.672738 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -628.783017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.783017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.183017 (E_RNA) where: Base-Base interactions energy: -345.452 where: short stacking energy: -129.003 Base-Backbone interact. energy: -0.322 local terms energy: -153.409492 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -618.690837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.690837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.890837 (E_RNA) where: Base-Base interactions energy: -348.917 where: short stacking energy: -129.035 Base-Backbone interact. energy: -0.428 local terms energy: -141.545927 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -801.644891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.644891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.444891 (E_RNA) where: Base-Base interactions energy: -475.602 where: short stacking energy: -181.811 Base-Backbone interact. energy: -2.054 local terms energy: -181.788281 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -807.718420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.718420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.518420 (E_RNA) where: Base-Base interactions energy: -475.144 where: short stacking energy: -185.950 Base-Backbone interact. energy: -2.079 local terms energy: -188.296112 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: -142.200 (S_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: 48 Temperature: 1.000000 Total energy: -782.411411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.411411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.411411 (E_RNA) where: Base-Base interactions energy: -471.992 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.016 local terms energy: -166.403415 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -741.211792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.211792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.811792 (E_RNA) where: Base-Base interactions energy: -439.413 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.013 local terms energy: -161.385905 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: -140.400 (S_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: 48 Temperature: 1.100000 Total energy: -714.263892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.263892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263892 (E_RNA) where: Base-Base interactions energy: -411.368 where: short stacking energy: -154.222 Base-Backbone interact. energy: -1.143 local terms energy: -166.753028 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: -135.000 (S_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: 48 Temperature: 1.150000 Total energy: -690.875569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.875569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.475569 (E_RNA) where: Base-Base interactions energy: -400.369 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.777 local terms energy: -158.330398 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -688.762039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.762039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.162039 (E_RNA) where: Base-Base interactions energy: -401.286 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.347 local terms energy: -157.529536 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: -129.600 (S_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: -667.606666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.606666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.206666 (E_RNA) where: Base-Base interactions energy: -382.496 where: short stacking energy: -150.718 Base-Backbone interact. energy: -1.126 local terms energy: -143.584101 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -638.491194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.491194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.691194 (E_RNA) where: Base-Base interactions energy: -364.410 where: short stacking energy: -145.883 Base-Backbone interact. energy: 3.737 local terms energy: -150.018101 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -618.523667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.523667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.923667 (E_RNA) where: Base-Base interactions energy: -360.623 where: short stacking energy: -134.554 Base-Backbone interact. energy: -1.545 local terms energy: -126.755463 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -23.144 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -800.814485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.814485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.814485 (E_RNA) where: Base-Base interactions energy: -471.063 where: short stacking energy: -184.607 Base-Backbone interact. energy: 3.371 local terms energy: -189.122694 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -783.639969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.639969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.839969 (E_RNA) where: Base-Base interactions energy: -475.547 where: short stacking energy: -174.413 Base-Backbone interact. energy: -0.495 local terms energy: -170.797897 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -774.957964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.957964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.557964 (E_RNA) where: Base-Base interactions energy: -445.741 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.321 local terms energy: -188.496257 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -750.807247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.807247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.607247 (E_RNA) where: Base-Base interactions energy: -429.440 where: short stacking energy: -176.722 Base-Backbone interact. energy: -1.277 local terms energy: -177.889719 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: -142.200 (S_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: 49 Temperature: 1.100000 Total energy: -709.346873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.346873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.546873 (E_RNA) where: Base-Base interactions energy: -412.021 where: short stacking energy: -167.846 Base-Backbone interact. energy: -1.224 local terms energy: -159.302385 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: -136.800 (S_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: 49 Temperature: 1.150000 Total energy: -695.673252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.673252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.873252 (E_RNA) where: Base-Base interactions energy: -402.279 where: short stacking energy: -157.426 Base-Backbone interact. energy: 3.735 local terms energy: -160.329526 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -673.363213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.363213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.563213 (E_RNA) where: Base-Base interactions energy: -401.205 where: short stacking energy: -151.154 Base-Backbone interact. energy: 0.728 local terms energy: -145.086533 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: -127.800 (S_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: -664.327116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.327116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.127116 (E_RNA) where: Base-Base interactions energy: -375.365 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.667 local terms energy: -155.094644 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -637.385168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.385168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.785168 (E_RNA) where: Base-Base interactions energy: -370.375 where: short stacking energy: -139.478 Base-Backbone interact. energy: -0.470 local terms energy: -136.940328 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -656.573074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.573074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.173074 (E_RNA) where: Base-Base interactions energy: -378.683 where: short stacking energy: -145.255 Base-Backbone interact. energy: -0.673 local terms energy: -136.817487 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: -140.400 (S_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: 50 Temperature: 0.900000 Total energy: -790.265446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.265446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.265446 (E_RNA) where: Base-Base interactions energy: -472.628 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.986 local terms energy: -181.651267 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -789.168985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.168985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.168985 (E_RNA) where: Base-Base interactions energy: -469.537 where: short stacking energy: -177.800 Base-Backbone interact. energy: 2.643 local terms energy: -178.275810 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -742.809425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.809425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.809425 (E_RNA) where: Base-Base interactions energy: -426.413 where: short stacking energy: -175.275 Base-Backbone interact. energy: -0.084 local terms energy: -172.313019 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -774.645247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.645247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.445247 (E_RNA) where: Base-Base interactions energy: -457.280 where: short stacking energy: -172.746 Base-Backbone interact. energy: -1.293 local terms energy: -173.872228 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: -142.200 (S_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: 50 Temperature: 1.100000 Total energy: -703.656432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.656432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.656432 (E_RNA) where: Base-Base interactions energy: -392.567 where: short stacking energy: -157.828 Base-Backbone interact. energy: -2.598 local terms energy: -173.491710 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: -135.000 (S_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: 50 Temperature: 1.150000 Total energy: -700.920335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.920335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.920335 (E_RNA) where: Base-Base interactions energy: -391.574 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.672 local terms energy: -173.674594 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -689.725446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.725446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.925446 (E_RNA) where: Base-Base interactions energy: -390.817 where: short stacking energy: -148.527 Base-Backbone interact. energy: -0.447 local terms energy: -161.661541 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: -136.800 (S_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: -663.365969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.365969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.565969 (E_RNA) where: Base-Base interactions energy: -396.832 where: short stacking energy: -150.220 Base-Backbone interact. energy: 0.375 local terms energy: -139.108972 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -649.558460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.558460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.558460 (E_RNA) where: Base-Base interactions energy: -368.405 where: short stacking energy: -146.646 Base-Backbone interact. energy: -0.227 local terms energy: -145.926912 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: -135.000 (S_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: 50 Temperature: 1.350000 Total energy: -627.795659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.795659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.195659 (E_RNA) where: Base-Base interactions energy: -364.323 where: short stacking energy: -129.707 Base-Backbone interact. energy: 0.216 local terms energy: -134.088727 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: -129.600 (S_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: 51 Temperature: 0.900000 Total energy: -790.474336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.474336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.674336 (E_RNA) where: Base-Base interactions energy: -468.948 where: short stacking energy: -182.361 Base-Backbone interact. energy: 0.829 local terms energy: -185.555292 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: -136.800 (S_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: 51 Temperature: 0.950000 Total energy: -782.432784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.432784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.432784 (E_RNA) where: Base-Base interactions energy: -464.734 where: short stacking energy: -172.453 Base-Backbone interact. energy: -1.246 local terms energy: -172.452658 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -745.759380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.759380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.759380 (E_RNA) where: Base-Base interactions energy: -431.022 where: short stacking energy: -167.850 Base-Backbone interact. energy: 0.642 local terms energy: -171.379728 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -761.285511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.285511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.885511 (E_RNA) where: Base-Base interactions energy: -446.897 where: short stacking energy: -172.837 Base-Backbone interact. energy: -1.728 local terms energy: -172.260052 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: -140.400 (S_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: 51 Temperature: 1.100000 Total energy: -697.102265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.102265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.702265 (E_RNA) where: Base-Base interactions energy: -413.696 where: short stacking energy: -162.350 Base-Backbone interact. energy: 0.332 local terms energy: -152.338561 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -692.015009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.015009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.415009 (E_RNA) where: Base-Base interactions energy: -394.581 where: short stacking energy: -162.244 Base-Backbone interact. energy: 1.895 local terms energy: -160.729363 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -668.845600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.845600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.845600 (E_RNA) where: Base-Base interactions energy: -380.688 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.387 local terms energy: -152.770421 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -667.049292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.049292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.249292 (E_RNA) where: Base-Base interactions energy: -392.988 where: short stacking energy: -153.478 Base-Backbone interact. energy: 2.417 local terms energy: -139.678974 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: -136.800 (S_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: -663.886513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.886513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.286513 (E_RNA) where: Base-Base interactions energy: -374.734 where: short stacking energy: -137.961 Base-Backbone interact. energy: -0.350 local terms energy: -159.202041 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: -129.600 (S_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: 51 Temperature: 1.350000 Total energy: -636.134450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.134450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.134450 (E_RNA) where: Base-Base interactions energy: -369.730 where: short stacking energy: -140.785 Base-Backbone interact. energy: -0.918 local terms energy: -139.486759 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: -126.000 (S_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: 52 Temperature: 0.900000 Total energy: -801.761435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.761435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.561435 (E_RNA) where: Base-Base interactions energy: -476.481 where: short stacking energy: -180.671 Base-Backbone interact. energy: -0.866 local terms energy: -182.214618 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -789.753118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.753118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.753118 (E_RNA) where: Base-Base interactions energy: -466.755 where: short stacking energy: -180.247 Base-Backbone interact. energy: -0.629 local terms energy: -178.369405 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -768.830120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.830120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.830120 (E_RNA) where: Base-Base interactions energy: -451.794 where: short stacking energy: -179.368 Base-Backbone interact. energy: -0.734 local terms energy: -172.301205 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -720.137619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.137619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.937619 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -159.718 Base-Backbone interact. energy: 0.244 local terms energy: -162.959555 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: -133.200 (S_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: 52 Temperature: 1.100000 Total energy: -717.028068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.028068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.428068 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.860 local terms energy: -163.246261 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: -138.600 (S_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: 52 Temperature: 1.150000 Total energy: -684.509843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.509843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.709843 (E_RNA) where: Base-Base interactions energy: -395.378 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.868 local terms energy: -151.463569 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -691.614008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.614008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.214008 (E_RNA) where: Base-Base interactions energy: -400.615 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.598 local terms energy: -159.001061 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -663.600897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.600897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.000897 (E_RNA) where: Base-Base interactions energy: -378.793 where: short stacking energy: -143.136 Base-Backbone interact. energy: 0.309 local terms energy: -146.516368 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: -138.600 (S_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: 52 Temperature: 1.300000 Total energy: -664.505522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.505522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.705522 (E_RNA) where: Base-Base interactions energy: -376.546 where: short stacking energy: -133.191 Base-Backbone interact. energy: 0.049 local terms energy: -151.209140 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: -136.800 (S_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: -640.997147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.997147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.797147 (E_RNA) where: Base-Base interactions energy: -362.545 where: short stacking energy: -134.284 Base-Backbone interact. energy: 2.228 local terms energy: -147.479965 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: -133.200 (S_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: 53 Temperature: 0.900000 Total energy: -800.142800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.142800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.142800 (E_RNA) where: Base-Base interactions energy: -482.557 where: short stacking energy: -174.575 Base-Backbone interact. energy: -0.860 local terms energy: -172.725866 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -778.474464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.474464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.674464 (E_RNA) where: Base-Base interactions energy: -452.608 where: short stacking energy: -166.216 Base-Backbone interact. energy: -1.050 local terms energy: -188.016247 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -771.685449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.685449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.685449 (E_RNA) where: Base-Base interactions energy: -449.291 where: short stacking energy: -177.827 Base-Backbone interact. energy: -2.245 local terms energy: -176.149703 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -723.347063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.347063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.747063 (E_RNA) where: Base-Base interactions energy: -419.609 where: short stacking energy: -164.248 Base-Backbone interact. energy: 0.643 local terms energy: -174.780822 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: -129.600 (S_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: 53 Temperature: 1.100000 Total energy: -701.591868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.591868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.991868 (E_RNA) where: Base-Base interactions energy: -392.714 where: short stacking energy: -154.150 Base-Backbone interact. energy: -0.882 local terms energy: -169.395978 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -699.530116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.530116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.930116 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -161.555 Base-Backbone interact. energy: -1.111 local terms energy: -157.734662 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -671.975090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.975090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.775090 (E_RNA) where: Base-Base interactions energy: -384.047 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.943 local terms energy: -153.785134 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -662.571251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.571251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.371251 (E_RNA) where: Base-Base interactions energy: -381.388 where: short stacking energy: -133.875 Base-Backbone interact. energy: -0.851 local terms energy: -147.132898 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -666.621766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.621766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.221766 (E_RNA) where: Base-Base interactions energy: -402.093 where: short stacking energy: -146.767 Base-Backbone interact. energy: 2.226 local terms energy: -135.354647 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: -131.400 (S_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: -639.450192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.450192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.650192 (E_RNA) where: Base-Base interactions energy: -353.816 where: short stacking energy: -135.908 Base-Backbone interact. energy: -0.820 local terms energy: -148.014074 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -795.553129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.553129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.353129 (E_RNA) where: Base-Base interactions energy: -459.227 where: short stacking energy: -174.460 Base-Backbone interact. energy: -2.071 local terms energy: -192.055076 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: -142.200 (S_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: 54 Temperature: 0.950000 Total energy: -792.812850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.812850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.812850 (E_RNA) where: Base-Base interactions energy: -487.038 where: short stacking energy: -182.348 Base-Backbone interact. energy: -2.025 local terms energy: -159.750275 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -758.895989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.895989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.895989 (E_RNA) where: Base-Base interactions energy: -443.450 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.812 local terms energy: -170.633316 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -732.239001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.239001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.439001 (E_RNA) where: Base-Base interactions energy: -434.785 where: short stacking energy: -159.082 Base-Backbone interact. energy: 0.313 local terms energy: -160.966819 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: -136.800 (S_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: 54 Temperature: 1.100000 Total energy: -701.925659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.925659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.725659 (E_RNA) where: Base-Base interactions energy: -398.354 where: short stacking energy: -153.934 Base-Backbone interact. energy: -0.897 local terms energy: -169.474679 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: -133.200 (S_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: -695.129934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.129934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.129934 (E_RNA) where: Base-Base interactions energy: -408.329 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.649 local terms energy: -151.152167 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -666.602392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.602392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.602392 (E_RNA) where: Base-Base interactions energy: -387.907 where: short stacking energy: -153.769 Base-Backbone interact. energy: 1.045 local terms energy: -144.740875 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: -135.000 (S_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: 54 Temperature: 1.250000 Total energy: -668.132723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.132723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.532723 (E_RNA) where: Base-Base interactions energy: -381.794 where: short stacking energy: -136.817 Base-Backbone interact. energy: -0.848 local terms energy: -146.890416 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: -138.600 (S_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: -664.798577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.798577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.198577 (E_RNA) where: Base-Base interactions energy: -374.994 where: short stacking energy: -139.291 Base-Backbone interact. energy: 0.149 local terms energy: -151.353268 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -623.321678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.321678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.921678 (E_RNA) where: Base-Base interactions energy: -351.388 where: short stacking energy: -134.465 Base-Backbone interact. energy: -1.548 local terms energy: -138.986185 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -786.542783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.542783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.542783 (E_RNA) where: Base-Base interactions energy: -464.147 where: short stacking energy: -171.076 Base-Backbone interact. energy: -2.744 local terms energy: -175.651516 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -770.566695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.566695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.366695 (E_RNA) where: Base-Base interactions energy: -448.901 where: short stacking energy: -163.849 Base-Backbone interact. energy: 3.494 local terms energy: -182.958896 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -775.105615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.105615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.905615 (E_RNA) where: Base-Base interactions energy: -461.943 where: short stacking energy: -177.675 Base-Backbone interact. energy: -1.075 local terms energy: -169.888323 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -745.162193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.162193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.962193 (E_RNA) where: Base-Base interactions energy: -441.581 where: short stacking energy: -156.660 Base-Backbone interact. energy: -1.511 local terms energy: -159.870363 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: -142.200 (S_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: -702.988697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.988697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.788697 (E_RNA) where: Base-Base interactions energy: -391.943 where: short stacking energy: -150.922 Base-Backbone interact. energy: -1.984 local terms energy: -175.861768 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -694.525496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.525496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.525496 (E_RNA) where: Base-Base interactions energy: -401.447 where: short stacking energy: -153.582 Base-Backbone interact. energy: 1.871 local terms energy: -159.949446 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: -135.000 (S_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: 55 Temperature: 1.200000 Total energy: -693.739605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.739605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.539605 (E_RNA) where: Base-Base interactions energy: -406.715 where: short stacking energy: -152.285 Base-Backbone interact. energy: -1.798 local terms energy: -152.026811 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: -133.200 (S_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: -663.965002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.965002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.765002 (E_RNA) where: Base-Base interactions energy: -383.058 where: short stacking energy: -155.726 Base-Backbone interact. energy: -0.372 local terms energy: -147.334971 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: -133.200 (S_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: 55 Temperature: 1.300000 Total energy: -667.333025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.333025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.333025 (E_RNA) where: Base-Base interactions energy: -390.805 where: short stacking energy: -146.904 Base-Backbone interact. energy: -0.648 local terms energy: -140.879603 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -646.198710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.198710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.598710 (E_RNA) where: Base-Base interactions energy: -365.016 where: short stacking energy: -133.016 Base-Backbone interact. energy: -0.782 local terms energy: -141.801027 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: -138.600 (S_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: 56 Temperature: 0.900000 Total energy: -784.302044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.302044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.102044 (E_RNA) where: Base-Base interactions energy: -468.619 where: short stacking energy: -164.007 Base-Backbone interact. energy: 0.591 local terms energy: -174.073536 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -783.816989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.816989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.816989 (E_RNA) where: Base-Base interactions energy: -459.431 where: short stacking energy: -170.974 Base-Backbone interact. energy: -2.801 local terms energy: -177.585069 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -752.742657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.742657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.742657 (E_RNA) where: Base-Base interactions energy: -450.665 where: short stacking energy: -166.087 Base-Backbone interact. energy: -1.413 local terms energy: -156.664344 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: -144.000 (S_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: -756.109775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.109775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.909775 (E_RNA) where: Base-Base interactions energy: -442.072 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.723 local terms energy: -171.114686 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: -142.200 (S_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: 56 Temperature: 1.100000 Total energy: -686.711676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.711676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.911676 (E_RNA) where: Base-Base interactions energy: -382.912 where: short stacking energy: -159.797 Base-Backbone interact. energy: -1.493 local terms energy: -165.507488 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: -136.800 (S_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: 56 Temperature: 1.150000 Total energy: -677.110346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.110346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.910346 (E_RNA) where: Base-Base interactions energy: -401.075 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.360 local terms energy: -142.475987 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -679.999035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.999035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.199035 (E_RNA) where: Base-Base interactions energy: -382.039 where: short stacking energy: -144.746 Base-Backbone interact. energy: -0.788 local terms energy: -160.371832 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -680.194074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.194074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.994074 (E_RNA) where: Base-Base interactions energy: -399.481 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.583 local terms energy: -146.929208 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -661.532130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.532130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.332130 (E_RNA) where: Base-Base interactions energy: -379.383 where: short stacking energy: -140.859 Base-Backbone interact. energy: 1.117 local terms energy: -150.066585 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: -133.200 (S_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: 56 Temperature: 1.350000 Total energy: -619.881637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.881637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.881637 (E_RNA) where: Base-Base interactions energy: -357.840 where: short stacking energy: -130.509 Base-Backbone interact. energy: -0.008 local terms energy: -127.033610 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: -135.000 (S_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: 57 Temperature: 0.900000 Total energy: -777.083835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.083835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.683835 (E_RNA) where: Base-Base interactions energy: -460.762 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.763 local terms energy: -175.159581 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -779.873833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.873833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.873833 (E_RNA) where: Base-Base interactions energy: -456.726 where: short stacking energy: -173.752 Base-Backbone interact. energy: 0.774 local terms energy: -179.921954 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -758.088230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.088230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.888230 (E_RNA) where: Base-Base interactions energy: -438.075 where: short stacking energy: -167.150 Base-Backbone interact. energy: -1.065 local terms energy: -176.748779 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -747.818009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.818009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.418009 (E_RNA) where: Base-Base interactions energy: -432.623 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.557 local terms energy: -174.238937 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: -140.400 (S_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: 57 Temperature: 1.100000 Total energy: -678.716129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.716129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.716129 (E_RNA) where: Base-Base interactions energy: -380.489 where: short stacking energy: -148.181 Base-Backbone interact. energy: -0.677 local terms energy: -162.549586 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -692.912862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.912862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.312862 (E_RNA) where: Base-Base interactions energy: -392.476 where: short stacking energy: -144.469 Base-Backbone interact. energy: 0.192 local terms energy: -162.028552 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -668.894619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.894619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.694619 (E_RNA) where: Base-Base interactions energy: -387.142 where: short stacking energy: -140.763 Base-Backbone interact. energy: 0.164 local terms energy: -148.716839 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -674.842622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.842622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.242622 (E_RNA) where: Base-Base interactions energy: -376.794 where: short stacking energy: -142.833 Base-Backbone interact. energy: 0.225 local terms energy: -159.674442 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -670.731098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.731098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.131098 (E_RNA) where: Base-Base interactions energy: -402.591 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.685 local terms energy: -137.855049 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: -129.600 (S_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: 57 Temperature: 1.350000 Total energy: -631.407853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.407853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.007853 (E_RNA) where: Base-Base interactions energy: -369.893 where: short stacking energy: -136.240 Base-Backbone interact. energy: -1.905 local terms energy: -128.209399 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -797.328736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.328736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.128736 (E_RNA) where: Base-Base interactions energy: -481.395 where: short stacking energy: -193.002 Base-Backbone interact. energy: -1.024 local terms energy: -172.709633 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: -142.200 (S_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: 58 Temperature: 0.950000 Total energy: -775.399452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.399452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.199452 (E_RNA) where: Base-Base interactions energy: -458.476 where: short stacking energy: -167.384 Base-Backbone interact. energy: -2.266 local terms energy: -172.456515 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -741.539902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.539902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.539902 (E_RNA) where: Base-Base interactions energy: -423.005 where: short stacking energy: -144.525 Base-Backbone interact. energy: -1.709 local terms energy: -172.825361 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -747.612469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.612469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.212469 (E_RNA) where: Base-Base interactions energy: -438.060 where: short stacking energy: -166.734 Base-Backbone interact. energy: 1.681 local terms energy: -170.834048 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -722.880060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.880060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.080060 (E_RNA) where: Base-Base interactions energy: -413.274 where: short stacking energy: -151.642 Base-Backbone interact. energy: 3.823 local terms energy: -176.629412 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -677.559283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.559283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.759283 (E_RNA) where: Base-Base interactions energy: -377.130 where: short stacking energy: -137.287 Base-Backbone interact. energy: -0.230 local terms energy: -163.399123 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: -136.800 (S_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: 58 Temperature: 1.200000 Total energy: -687.629571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.629571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.429571 (E_RNA) where: Base-Base interactions energy: -390.234 where: short stacking energy: -147.010 Base-Backbone interact. energy: -0.376 local terms energy: -154.819847 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -664.546897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.546897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.746897 (E_RNA) where: Base-Base interactions energy: -382.211 where: short stacking energy: -152.422 Base-Backbone interact. energy: -0.473 local terms energy: -145.062318 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -661.674280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.674280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.674280 (E_RNA) where: Base-Base interactions energy: -385.875 where: short stacking energy: -142.714 Base-Backbone interact. energy: -0.577 local terms energy: -140.221662 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -655.351781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.351781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.551781 (E_RNA) where: Base-Base interactions energy: -371.009 where: short stacking energy: -147.066 Base-Backbone interact. energy: -0.590 local terms energy: -155.951940 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -806.914590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.914590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.914590 (E_RNA) where: Base-Base interactions energy: -477.562 where: short stacking energy: -179.508 Base-Backbone interact. energy: -0.190 local terms energy: -185.161823 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: -144.000 (S_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: 59 Temperature: 0.950000 Total energy: -787.127345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.127345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.527345 (E_RNA) where: Base-Base interactions energy: -464.967 where: short stacking energy: -167.884 Base-Backbone interact. energy: -1.392 local terms energy: -182.167661 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -741.757212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.757212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.357212 (E_RNA) where: Base-Base interactions energy: -441.714 where: short stacking energy: -164.084 Base-Backbone interact. energy: -1.157 local terms energy: -158.486976 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -752.004989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.004989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.604989 (E_RNA) where: Base-Base interactions energy: -437.585 where: short stacking energy: -151.078 Base-Backbone interact. energy: -1.577 local terms energy: -172.443176 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -730.402786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.402786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.602786 (E_RNA) where: Base-Base interactions energy: -413.199 where: short stacking energy: -162.234 Base-Backbone interact. energy: 0.167 local terms energy: -180.571660 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -686.975338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.975338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.775338 (E_RNA) where: Base-Base interactions energy: -401.314 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.519 local terms energy: -142.942032 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -677.769271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.769271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.769271 (E_RNA) where: Base-Base interactions energy: -388.677 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.778 local terms energy: -153.313662 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -662.148132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.148132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.548132 (E_RNA) where: Base-Base interactions energy: -383.054 where: short stacking energy: -148.730 Base-Backbone interact. energy: -0.592 local terms energy: -148.901515 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -642.955783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.955783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.155783 (E_RNA) where: Base-Base interactions energy: -368.400 where: short stacking energy: -145.008 Base-Backbone interact. energy: -0.008 local terms energy: -137.747820 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -651.936572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.936572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.336572 (E_RNA) where: Base-Base interactions energy: -374.209 where: short stacking energy: -139.729 Base-Backbone interact. energy: -0.698 local terms energy: -138.429862 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -801.477464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.477464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.477464 (E_RNA) where: Base-Base interactions energy: -467.036 where: short stacking energy: -177.078 Base-Backbone interact. energy: -2.186 local terms energy: -188.255244 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: -144.000 (S_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: 60 Temperature: 0.950000 Total energy: -788.333733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.333733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.333733 (E_RNA) where: Base-Base interactions energy: -470.500 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.714 local terms energy: -173.118874 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -781.833463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.833463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.633463 (E_RNA) where: Base-Base interactions energy: -475.513 where: short stacking energy: -170.045 Base-Backbone interact. energy: 0.215 local terms energy: -164.335683 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -744.156650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.156650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.156650 (E_RNA) where: Base-Base interactions energy: -428.544 where: short stacking energy: -158.056 Base-Backbone interact. energy: -1.309 local terms energy: -170.303814 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -725.104589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.104589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.304589 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.725 local terms energy: -163.515718 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -704.937486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.937486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.737486 (E_RNA) where: Base-Base interactions energy: -406.345 where: short stacking energy: -153.619 Base-Backbone interact. energy: -0.895 local terms energy: -155.497719 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -686.888090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.888090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.288090 (E_RNA) where: Base-Base interactions energy: -387.285 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.859 local terms energy: -160.144993 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -663.640352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.640352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.040352 (E_RNA) where: Base-Base interactions energy: -394.544 where: short stacking energy: -150.136 Base-Backbone interact. energy: -0.204 local terms energy: -139.292282 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -670.603048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.603048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.403048 (E_RNA) where: Base-Base interactions energy: -373.013 where: short stacking energy: -147.680 Base-Backbone interact. energy: -0.281 local terms energy: -164.109041 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -633.751850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.751850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.751850 (E_RNA) where: Base-Base interactions energy: -366.741 where: short stacking energy: -139.875 Base-Backbone interact. energy: -2.049 local terms energy: -129.962048 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -799.703392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.703392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.703392 (E_RNA) where: Base-Base interactions energy: -474.090 where: short stacking energy: -181.199 Base-Backbone interact. energy: 0.364 local terms energy: -181.977886 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: -144.000 (S_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: 61 Temperature: 0.950000 Total energy: -788.577029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.577029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.377029 (E_RNA) where: Base-Base interactions energy: -467.699 where: short stacking energy: -175.800 Base-Backbone interact. energy: 1.344 local terms energy: -180.021629 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -776.008072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.008072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.608072 (E_RNA) where: Base-Base interactions energy: -467.550 where: short stacking energy: -171.343 Base-Backbone interact. energy: -1.068 local terms energy: -166.990959 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: -140.400 (S_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: -754.817030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.817030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.617030 (E_RNA) where: Base-Base interactions energy: -444.322 where: short stacking energy: -159.824 Base-Backbone interact. energy: -3.727 local terms energy: -164.567751 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -729.513033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.513033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.913033 (E_RNA) where: Base-Base interactions energy: -421.087 where: short stacking energy: -157.931 Base-Backbone interact. energy: -1.439 local terms energy: -168.387031 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -697.717275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.717275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.917275 (E_RNA) where: Base-Base interactions energy: -393.220 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.283 local terms energy: -167.413746 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -703.705917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.705917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.505917 (E_RNA) where: Base-Base interactions energy: -401.565 where: short stacking energy: -161.823 Base-Backbone interact. energy: -1.174 local terms energy: -158.766662 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -657.606975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.606975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.606975 (E_RNA) where: Base-Base interactions energy: -362.877 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.463 local terms energy: -159.267293 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: -135.000 (S_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: 61 Temperature: 1.300000 Total energy: -641.901928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.901928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.701928 (E_RNA) where: Base-Base interactions energy: -363.667 where: short stacking energy: -132.588 Base-Backbone interact. energy: -1.020 local terms energy: -144.015480 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -630.081182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.081182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.281182 (E_RNA) where: Base-Base interactions energy: -365.128 where: short stacking energy: -136.244 Base-Backbone interact. energy: -1.594 local terms energy: -126.559760 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -796.944556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.944556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.944556 (E_RNA) where: Base-Base interactions energy: -473.411 where: short stacking energy: -186.388 Base-Backbone interact. energy: 1.291 local terms energy: -180.823954 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: -144.000 (S_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: 62 Temperature: 0.950000 Total energy: -781.718842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.718842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.718842 (E_RNA) where: Base-Base interactions energy: -467.651 where: short stacking energy: -169.874 Base-Backbone interact. energy: -2.025 local terms energy: -168.042574 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -771.645944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.645944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.445944 (E_RNA) where: Base-Base interactions energy: -444.063 where: short stacking energy: -163.790 Base-Backbone interact. energy: -1.519 local terms energy: -183.863856 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: -142.200 (S_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: -719.536868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.536868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.936868 (E_RNA) where: Base-Base interactions energy: -408.285 where: short stacking energy: -164.389 Base-Backbone interact. energy: -1.062 local terms energy: -171.589286 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: -138.600 (S_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: 62 Temperature: 1.100000 Total energy: -722.289105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.289105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.089105 (E_RNA) where: Base-Base interactions energy: -427.042 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.142 local terms energy: -161.905201 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -716.618547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.618547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.618547 (E_RNA) where: Base-Base interactions energy: -408.495 where: short stacking energy: -165.888 Base-Backbone interact. energy: -1.127 local terms energy: -171.996274 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -674.688719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.688719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.688719 (E_RNA) where: Base-Base interactions energy: -389.330 where: short stacking energy: -143.075 Base-Backbone interact. energy: -0.910 local terms energy: -140.448943 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -32.222 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -663.405750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.405750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.005750 (E_RNA) where: Base-Base interactions energy: -384.055 where: short stacking energy: -136.521 Base-Backbone interact. energy: 0.291 local terms energy: -148.241459 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: -131.400 (S_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: 62 Temperature: 1.300000 Total energy: -598.189699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.189699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.989699 (E_RNA) where: Base-Base interactions energy: -333.566 where: short stacking energy: -129.915 Base-Backbone interact. energy: 0.684 local terms energy: -141.107191 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -625.345488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.345488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.345488 (E_RNA) where: Base-Base interactions energy: -363.120 where: short stacking energy: -139.826 Base-Backbone interact. energy: -0.738 local terms energy: -135.486970 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -799.217145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.217145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.017145 (E_RNA) where: Base-Base interactions energy: -462.452 where: short stacking energy: -172.669 Base-Backbone interact. energy: -1.850 local terms energy: -192.714585 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: -142.200 (S_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: -784.167688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.167688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.167688 (E_RNA) where: Base-Base interactions energy: -467.215 where: short stacking energy: -164.415 Base-Backbone interact. energy: -1.177 local terms energy: -171.776013 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: -144.000 (S_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: 63 Temperature: 1.000000 Total energy: -780.842918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.842918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.442918 (E_RNA) where: Base-Base interactions energy: -461.976 where: short stacking energy: -172.026 Base-Backbone interact. energy: -1.089 local terms energy: -177.377984 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: -140.400 (S_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: 63 Temperature: 1.050000 Total energy: -742.405273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.405273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.405273 (E_RNA) where: Base-Base interactions energy: -427.329 where: short stacking energy: -167.451 Base-Backbone interact. energy: 1.194 local terms energy: -181.269645 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: -135.000 (S_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: -705.909675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.909675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.309675 (E_RNA) where: Base-Base interactions energy: -419.683 where: short stacking energy: -157.856 Base-Backbone interact. energy: 0.360 local terms energy: -147.987250 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -697.195571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.195571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.395571 (E_RNA) where: Base-Base interactions energy: -399.891 where: short stacking energy: -149.769 Base-Backbone interact. energy: -0.999 local terms energy: -159.505699 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -699.352237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.352237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.952237 (E_RNA) where: Base-Base interactions energy: -402.705 where: short stacking energy: -164.207 Base-Backbone interact. energy: 1.113 local terms energy: -157.360020 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -680.827158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.827158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.427158 (E_RNA) where: Base-Base interactions energy: -397.137 where: short stacking energy: -157.427 Base-Backbone interact. energy: 1.632 local terms energy: -153.921966 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: -131.400 (S_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: 63 Temperature: 1.300000 Total energy: -623.714078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.714078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.514078 (E_RNA) where: Base-Base interactions energy: -351.097 where: short stacking energy: -135.195 Base-Backbone interact. energy: 1.245 local terms energy: -140.662122 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -625.899025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.899025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.699025 (E_RNA) where: Base-Base interactions energy: -358.460 where: short stacking energy: -139.450 Base-Backbone interact. energy: -0.243 local terms energy: -133.996205 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -801.547488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.547488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.547488 (E_RNA) where: Base-Base interactions energy: -477.562 where: short stacking energy: -183.101 Base-Backbone interact. energy: 3.926 local terms energy: -183.911186 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: -144.000 (S_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: 64 Temperature: 0.950000 Total energy: -781.971493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.971493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.971493 (E_RNA) where: Base-Base interactions energy: -472.020 where: short stacking energy: -164.802 Base-Backbone interact. energy: -2.283 local terms energy: -163.668691 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: -144.000 (S_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: 64 Temperature: 1.000000 Total energy: -774.609213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.609213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.609213 (E_RNA) where: Base-Base interactions energy: -467.515 where: short stacking energy: -175.989 Base-Backbone interact. energy: -2.049 local terms energy: -161.044884 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -747.428837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.428837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.028837 (E_RNA) where: Base-Base interactions energy: -452.201 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.484 local terms energy: -154.344312 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -698.479661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.479661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279661 (E_RNA) where: Base-Base interactions energy: -409.600 where: short stacking energy: -167.135 Base-Backbone interact. energy: 0.684 local terms energy: -165.363632 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: -124.200 (S_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: -694.440842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.440842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.640842 (E_RNA) where: Base-Base interactions energy: -388.394 where: short stacking energy: -151.887 Base-Backbone interact. energy: 2.214 local terms energy: -171.460450 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: -136.800 (S_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: 64 Temperature: 1.200000 Total energy: -695.620248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.620248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.220248 (E_RNA) where: Base-Base interactions energy: -400.371 where: short stacking energy: -156.475 Base-Backbone interact. energy: -1.010 local terms energy: -153.839372 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -675.945739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.945739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.945739 (E_RNA) where: Base-Base interactions energy: -387.453 where: short stacking energy: -145.871 Base-Backbone interact. energy: -0.609 local terms energy: -152.883275 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -659.988804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.988804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.388804 (E_RNA) where: Base-Base interactions energy: -399.701 where: short stacking energy: -147.925 Base-Backbone interact. energy: 1.477 local terms energy: -132.164990 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: -129.600 (S_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: 64 Temperature: 1.350000 Total energy: -600.607097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.607097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.407097 (E_RNA) where: Base-Base interactions energy: -347.451 where: short stacking energy: -131.856 Base-Backbone interact. energy: 0.559 local terms energy: -129.514564 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -804.512038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.512038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.512038 (E_RNA) where: Base-Base interactions energy: -479.968 where: short stacking energy: -180.604 Base-Backbone interact. energy: -0.303 local terms energy: -180.240302 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -781.888555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.888555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.688555 (E_RNA) where: Base-Base interactions energy: -465.180 where: short stacking energy: -162.552 Base-Backbone interact. energy: -2.414 local terms energy: -172.094149 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: -142.200 (S_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: 65 Temperature: 1.000000 Total energy: -780.765485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.765485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.165485 (E_RNA) where: Base-Base interactions energy: -464.549 where: short stacking energy: -169.330 Base-Backbone interact. energy: -2.139 local terms energy: -175.477534 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -714.531840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.531840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.731840 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.461 local terms energy: -167.858151 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -740.732376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.732376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.532376 (E_RNA) where: Base-Base interactions energy: -441.843 where: short stacking energy: -164.220 Base-Backbone interact. energy: 0.273 local terms energy: -156.962363 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: -142.200 (S_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: -707.703265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.703265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.903265 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -160.966 Base-Backbone interact. energy: 0.877 local terms energy: -160.204155 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -689.810748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.810748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.610748 (E_RNA) where: Base-Base interactions energy: -394.249 where: short stacking energy: -151.548 Base-Backbone interact. energy: -0.385 local terms energy: -152.976570 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -676.158616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.158616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.358616 (E_RNA) where: Base-Base interactions energy: -390.295 where: short stacking energy: -149.070 Base-Backbone interact. energy: 0.308 local terms energy: -149.372023 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -637.433563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.433563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.833563 (E_RNA) where: Base-Base interactions energy: -364.322 where: short stacking energy: -132.711 Base-Backbone interact. energy: -0.856 local terms energy: -142.656098 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: -129.600 (S_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: 65 Temperature: 1.350000 Total energy: -600.274635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.274635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.474635 (E_RNA) where: Base-Base interactions energy: -338.506 where: short stacking energy: -132.532 Base-Backbone interact. energy: -1.045 local terms energy: -141.923672 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -797.410594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.410594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.210594 (E_RNA) where: Base-Base interactions energy: -476.590 where: short stacking energy: -171.922 Base-Backbone interact. energy: -1.641 local terms energy: -176.979775 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: -142.200 (S_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: -787.072767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.072767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.072767 (E_RNA) where: Base-Base interactions energy: -474.470 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.824 local terms energy: -167.777973 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: -144.000 (S_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: 66 Temperature: 1.000000 Total energy: -770.933524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.933524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.333524 (E_RNA) where: Base-Base interactions energy: -458.624 where: short stacking energy: -179.871 Base-Backbone interact. energy: -1.147 local terms energy: -172.562527 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -730.032920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.032920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.032920 (E_RNA) where: Base-Base interactions energy: -414.130 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.856 local terms energy: -180.047518 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: -135.000 (S_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: 66 Temperature: 1.100000 Total energy: -750.106106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.106106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.306106 (E_RNA) where: Base-Base interactions energy: -417.222 where: short stacking energy: -159.864 Base-Backbone interact. energy: -1.349 local terms energy: -194.735330 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: -136.800 (S_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: -707.628904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.628904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.228904 (E_RNA) where: Base-Base interactions energy: -406.586 where: short stacking energy: -157.603 Base-Backbone interact. energy: 2.166 local terms energy: -162.808379 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: -140.400 (S_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: -701.621571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.621571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.621571 (E_RNA) where: Base-Base interactions energy: -397.097 where: short stacking energy: -143.079 Base-Backbone interact. energy: -0.817 local terms energy: -159.707806 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -680.334702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.334702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.134702 (E_RNA) where: Base-Base interactions energy: -391.445 where: short stacking energy: -141.768 Base-Backbone interact. energy: -0.191 local terms energy: -146.498829 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -636.830410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.830410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.630410 (E_RNA) where: Base-Base interactions energy: -358.039 where: short stacking energy: -131.694 Base-Backbone interact. energy: -0.606 local terms energy: -144.985656 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -31.793 Dist. restrs. and SS energy: -133.200 (S_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: 66 Temperature: 1.350000 Total energy: -630.091190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.091190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.891190 (E_RNA) where: Base-Base interactions energy: -354.323 where: short stacking energy: -137.552 Base-Backbone interact. energy: 1.758 local terms energy: -153.325835 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -802.141675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.141675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.941675 (E_RNA) where: Base-Base interactions energy: -479.075 where: short stacking energy: -179.348 Base-Backbone interact. energy: -1.250 local terms energy: -179.616642 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: -142.200 (S_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: -785.174466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.174466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.974466 (E_RNA) where: Base-Base interactions energy: -472.254 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.301 local terms energy: -170.418682 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: -142.200 (S_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: 67 Temperature: 1.000000 Total energy: -773.441193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.441193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.241193 (E_RNA) where: Base-Base interactions energy: -464.923 where: short stacking energy: -168.738 Base-Backbone interact. energy: -1.866 local terms energy: -164.451934 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: -142.200 (S_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: 67 Temperature: 1.050000 Total energy: -736.347204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.347204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.347204 (E_RNA) where: Base-Base interactions energy: -427.520 where: short stacking energy: -167.135 Base-Backbone interact. energy: 2.621 local terms energy: -176.448502 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -714.908746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.908746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.108746 (E_RNA) where: Base-Base interactions energy: -421.270 where: short stacking energy: -157.628 Base-Backbone interact. energy: -1.122 local terms energy: -155.716562 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: -136.800 (S_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: 67 Temperature: 1.150000 Total energy: -689.675476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.675476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.275476 (E_RNA) where: Base-Base interactions energy: -401.579 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.689 local terms energy: -147.008285 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: -140.400 (S_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: 67 Temperature: 1.200000 Total energy: -713.036147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.036147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636147 (E_RNA) where: Base-Base interactions energy: -414.864 where: short stacking energy: -154.953 Base-Backbone interact. energy: -2.057 local terms energy: -155.715152 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -684.259299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.259299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.259299 (E_RNA) where: Base-Base interactions energy: -391.380 where: short stacking energy: -149.130 Base-Backbone interact. energy: -0.941 local terms energy: -147.938403 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -665.626128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.626128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.426128 (E_RNA) where: Base-Base interactions energy: -372.461 where: short stacking energy: -141.853 Base-Backbone interact. energy: 2.711 local terms energy: -162.675779 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: -133.200 (S_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: 67 Temperature: 1.350000 Total energy: -575.686786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.686786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.486786 (E_RNA) where: Base-Base interactions energy: -318.510 where: short stacking energy: -121.406 Base-Backbone interact. energy: -0.367 local terms energy: -141.609380 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -24.396 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -804.360164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.360164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.360164 (E_RNA) where: Base-Base interactions energy: -470.529 where: short stacking energy: -174.414 Base-Backbone interact. energy: -1.029 local terms energy: -188.802185 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: -144.000 (S_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: -784.244879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.244879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.044879 (E_RNA) where: Base-Base interactions energy: -455.536 where: short stacking energy: -165.481 Base-Backbone interact. energy: -1.160 local terms energy: -185.349551 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -776.085503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.085503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.085503 (E_RNA) where: Base-Base interactions energy: -453.040 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.459 local terms energy: -178.586562 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: -144.000 (S_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: 68 Temperature: 1.050000 Total energy: -743.598094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.598094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.198094 (E_RNA) where: Base-Base interactions energy: -425.452 where: short stacking energy: -167.770 Base-Backbone interact. energy: 1.442 local terms energy: -179.188256 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -727.032597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.032597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.032597 (E_RNA) where: Base-Base interactions energy: -413.666 where: short stacking energy: -158.834 Base-Backbone interact. energy: 2.745 local terms energy: -181.111911 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: -135.000 (S_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: 68 Temperature: 1.150000 Total energy: -694.313960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.313960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.713960 (E_RNA) where: Base-Base interactions energy: -392.409 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.724 local terms energy: -162.580197 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: -138.600 (S_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: 68 Temperature: 1.200000 Total energy: -678.708884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.708884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.908884 (E_RNA) where: Base-Base interactions energy: -399.758 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.440 local terms energy: -141.710612 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -679.153250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.153250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.953250 (E_RNA) where: Base-Base interactions energy: -397.980 where: short stacking energy: -148.788 Base-Backbone interact. energy: -1.435 local terms energy: -146.538320 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -652.388266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.388266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.988266 (E_RNA) where: Base-Base interactions energy: -375.988 where: short stacking energy: -149.607 Base-Backbone interact. energy: -0.308 local terms energy: -135.692025 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: -140.400 (S_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: 68 Temperature: 1.350000 Total energy: -587.603824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.603824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.403824 (E_RNA) where: Base-Base interactions energy: -315.518 where: short stacking energy: -113.030 Base-Backbone interact. energy: -0.129 local terms energy: -147.756841 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -29.898 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -805.599029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.599029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.399029 (E_RNA) where: Base-Base interactions energy: -480.686 where: short stacking energy: -184.372 Base-Backbone interact. energy: -0.061 local terms energy: -182.652137 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: -142.200 (S_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: 69 Temperature: 0.950000 Total energy: -794.750530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.750530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.550530 (E_RNA) where: Base-Base interactions energy: -461.061 where: short stacking energy: -178.067 Base-Backbone interact. energy: 0.830 local terms energy: -192.320055 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: -142.200 (S_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: 69 Temperature: 1.000000 Total energy: -744.422906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.422906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.022906 (E_RNA) where: Base-Base interactions energy: -435.747 where: short stacking energy: -162.423 Base-Backbone interact. energy: -2.052 local terms energy: -166.223997 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -741.370285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.370285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.570285 (E_RNA) where: Base-Base interactions energy: -422.443 where: short stacking energy: -160.003 Base-Backbone interact. energy: -2.207 local terms energy: -179.920533 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: -136.800 (S_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: 69 Temperature: 1.100000 Total energy: -726.341198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.341198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.941198 (E_RNA) where: Base-Base interactions energy: -418.969 where: short stacking energy: -160.120 Base-Backbone interact. energy: -1.929 local terms energy: -165.043140 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: -140.400 (S_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: 69 Temperature: 1.150000 Total energy: -691.499315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.499315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.499315 (E_RNA) where: Base-Base interactions energy: -400.651 where: short stacking energy: -154.248 Base-Backbone interact. energy: 1.512 local terms energy: -148.359627 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -28.505 Dist. restrs. and SS energy: -144.000 (S_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: 69 Temperature: 1.200000 Total energy: -686.431127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.431127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.431127 (E_RNA) where: Base-Base interactions energy: -377.936 where: short stacking energy: -144.698 Base-Backbone interact. energy: -1.258 local terms energy: -172.237828 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: -135.000 (S_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: 69 Temperature: 1.250000 Total energy: -675.016597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.016597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.816597 (E_RNA) where: Base-Base interactions energy: -396.477 where: short stacking energy: -142.159 Base-Backbone interact. energy: -0.227 local terms energy: -136.112975 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -668.982156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.982156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.182156 (E_RNA) where: Base-Base interactions energy: -386.952 where: short stacking energy: -141.045 Base-Backbone interact. energy: -0.451 local terms energy: -144.779483 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: -136.800 (S_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: 69 Temperature: 1.350000 Total energy: -599.833406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.833406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.633406 (E_RNA) where: Base-Base interactions energy: -353.665 where: short stacking energy: -143.943 Base-Backbone interact. energy: 6.150 local terms energy: -137.119007 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: -115.200 (S_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: 70 Temperature: 0.900000 Total energy: -799.647069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.647069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.447069 (E_RNA) where: Base-Base interactions energy: -477.005 where: short stacking energy: -175.988 Base-Backbone interact. energy: -1.105 local terms energy: -179.337150 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -799.186422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.186422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.786422 (E_RNA) where: Base-Base interactions energy: -476.612 where: short stacking energy: -180.535 Base-Backbone interact. energy: -1.173 local terms energy: -181.001239 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: -140.400 (S_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: -739.057962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.057962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.257962 (E_RNA) where: Base-Base interactions energy: -420.632 where: short stacking energy: -164.065 Base-Backbone interact. energy: 0.564 local terms energy: -182.189978 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: -136.800 (S_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: 70 Temperature: 1.050000 Total energy: -742.182640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.182640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.782640 (E_RNA) where: Base-Base interactions energy: -427.721 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.873 local terms energy: -173.188893 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: -140.400 (S_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: 70 Temperature: 1.100000 Total energy: -707.095479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.095479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.895479 (E_RNA) where: Base-Base interactions energy: -410.876 where: short stacking energy: -154.515 Base-Backbone interact. energy: -1.904 local terms energy: -152.115837 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -717.778178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.778178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.578178 (E_RNA) where: Base-Base interactions energy: -416.212 where: short stacking energy: -151.353 Base-Backbone interact. energy: -1.647 local terms energy: -157.718808 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: -142.200 (S_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: 70 Temperature: 1.200000 Total energy: -726.865371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.865371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.665371 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.970 local terms energy: -153.430435 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -671.768251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.768251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.368251 (E_RNA) where: Base-Base interactions energy: -384.137 where: short stacking energy: -142.953 Base-Backbone interact. energy: 1.242 local terms energy: -148.473780 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -687.692047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.692047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.692047 (E_RNA) where: Base-Base interactions energy: -392.068 where: short stacking energy: -151.959 Base-Backbone interact. energy: 0.916 local terms energy: -161.540122 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: -135.000 (S_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: 70 Temperature: 1.350000 Total energy: -628.974205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.974205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.174205 (E_RNA) where: Base-Base interactions energy: -355.251 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.510 local terms energy: -145.413249 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: -127.800 (S_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: 71 Temperature: 0.900000 Total energy: -794.373117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.373117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.173117 (E_RNA) where: Base-Base interactions energy: -471.403 where: short stacking energy: -175.054 Base-Backbone interact. energy: -1.729 local terms energy: -179.040775 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -795.472030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.472030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.272030 (E_RNA) where: Base-Base interactions energy: -470.391 where: short stacking energy: -181.410 Base-Backbone interact. energy: -1.749 local terms energy: -181.132031 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: -142.200 (S_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: -751.530202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.530202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.530202 (E_RNA) where: Base-Base interactions energy: -435.742 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.664 local terms energy: -180.123925 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: -135.000 (S_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: 71 Temperature: 1.050000 Total energy: -737.939124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.939124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.939124 (E_RNA) where: Base-Base interactions energy: -418.963 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.186 local terms energy: -174.790373 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -701.931495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.931495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.731495 (E_RNA) where: Base-Base interactions energy: -401.827 where: short stacking energy: -144.901 Base-Backbone interact. energy: 0.049 local terms energy: -157.953753 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: -142.200 (S_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: 71 Temperature: 1.150000 Total energy: -729.104611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.104611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.904611 (E_RNA) where: Base-Base interactions energy: -426.257 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.159 local terms energy: -160.488089 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -710.183874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.183874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.183874 (E_RNA) where: Base-Base interactions energy: -403.198 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.205 local terms energy: -171.780730 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: -135.000 (S_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: -681.904109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.904109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.904109 (E_RNA) where: Base-Base interactions energy: -391.068 where: short stacking energy: -143.332 Base-Backbone interact. energy: -1.022 local terms energy: -154.814630 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -661.929804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.929804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.329804 (E_RNA) where: Base-Base interactions energy: -388.596 where: short stacking energy: -150.540 Base-Backbone interact. energy: -1.070 local terms energy: -133.663864 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: -138.600 (S_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: 71 Temperature: 1.350000 Total energy: -619.091409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.091409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.291409 (E_RNA) where: Base-Base interactions energy: -350.333 where: short stacking energy: -133.989 Base-Backbone interact. energy: -1.399 local terms energy: -139.558977 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -31.542 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -797.463025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.463025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.463025 (E_RNA) where: Base-Base interactions energy: -471.214 where: short stacking energy: -178.422 Base-Backbone interact. energy: -1.033 local terms energy: -181.215636 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: -144.000 (S_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: 72 Temperature: 0.950000 Total energy: -781.586940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.586940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.586940 (E_RNA) where: Base-Base interactions energy: -452.912 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.773 local terms energy: -183.901372 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: -144.000 (S_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: -741.787008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.787008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.787008 (E_RNA) where: Base-Base interactions energy: -434.301 where: short stacking energy: -156.134 Base-Backbone interact. energy: -1.942 local terms energy: -170.543581 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: -135.000 (S_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: 72 Temperature: 1.050000 Total energy: -738.842810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.842810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.242810 (E_RNA) where: Base-Base interactions energy: -426.761 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.853 local terms energy: -172.629124 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -713.657137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.657137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.457137 (E_RNA) where: Base-Base interactions energy: -405.951 where: short stacking energy: -151.796 Base-Backbone interact. energy: -1.293 local terms energy: -164.212562 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: -142.200 (S_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: 72 Temperature: 1.150000 Total energy: -709.232989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.232989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.432989 (E_RNA) where: Base-Base interactions energy: -424.827 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.628 local terms energy: -155.978005 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: -127.800 (S_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: 72 Temperature: 1.200000 Total energy: -700.468555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.468555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.668555 (E_RNA) where: Base-Base interactions energy: -389.584 where: short stacking energy: -158.437 Base-Backbone interact. energy: -1.662 local terms energy: -172.422326 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -696.905783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.905783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.905783 (E_RNA) where: Base-Base interactions energy: -403.100 where: short stacking energy: -148.258 Base-Backbone interact. energy: -1.109 local terms energy: -157.696708 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -615.974974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.974974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.774974 (E_RNA) where: Base-Base interactions energy: -348.488 where: short stacking energy: -135.498 Base-Backbone interact. energy: 2.154 local terms energy: -145.441377 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: -124.200 (S_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: 72 Temperature: 1.350000 Total energy: -629.246296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.246296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.646296 (E_RNA) where: Base-Base interactions energy: -354.880 where: short stacking energy: -135.226 Base-Backbone interact. energy: -0.224 local terms energy: -144.542099 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -805.952551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.952551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.952551 (E_RNA) where: Base-Base interactions energy: -482.183 where: short stacking energy: -179.886 Base-Backbone interact. energy: 0.759 local terms energy: -180.528999 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: -144.000 (S_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: -791.155163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.155163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.155163 (E_RNA) where: Base-Base interactions energy: -466.445 where: short stacking energy: -180.290 Base-Backbone interact. energy: -1.468 local terms energy: -188.242158 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -771.107526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.107526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.107526 (E_RNA) where: Base-Base interactions energy: -460.194 where: short stacking energy: -166.834 Base-Backbone interact. energy: -1.932 local terms energy: -164.981027 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: -144.000 (S_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: 73 Temperature: 1.050000 Total energy: -737.805661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.805661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.605661 (E_RNA) where: Base-Base interactions energy: -426.010 where: short stacking energy: -154.805 Base-Backbone interact. energy: -1.854 local terms energy: -176.741314 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -756.171478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.171478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.971478 (E_RNA) where: Base-Base interactions energy: -450.595 where: short stacking energy: -165.898 Base-Backbone interact. energy: 1.531 local terms energy: -164.908097 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: -142.200 (S_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: 73 Temperature: 1.150000 Total energy: -718.744185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.744185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.944185 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -158.596 Base-Backbone interact. energy: -1.448 local terms energy: -164.956313 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -703.556506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.556506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.356506 (E_RNA) where: Base-Base interactions energy: -407.850 where: short stacking energy: -150.626 Base-Backbone interact. energy: 1.744 local terms energy: -155.249678 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -706.817233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.817233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.817233 (E_RNA) where: Base-Base interactions energy: -400.742 where: short stacking energy: -147.188 Base-Backbone interact. energy: -0.415 local terms energy: -161.659674 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: -144.000 (S_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: 73 Temperature: 1.300000 Total energy: -618.743893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.743893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.143893 (E_RNA) where: Base-Base interactions energy: -337.096 where: short stacking energy: -135.359 Base-Backbone interact. energy: -0.373 local terms energy: -151.674535 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: -129.600 (S_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: 73 Temperature: 1.350000 Total energy: -653.810449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.810449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.410449 (E_RNA) where: Base-Base interactions energy: -393.722 where: short stacking energy: -147.527 Base-Backbone interact. energy: 0.484 local terms energy: -129.171859 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -778.767980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.767980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.967980 (E_RNA) where: Base-Base interactions energy: -463.774 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.521 local terms energy: -177.672847 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -783.027684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.027684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.027684 (E_RNA) where: Base-Base interactions energy: -456.219 where: short stacking energy: -161.916 Base-Backbone interact. energy: -1.182 local terms energy: -181.627168 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -757.540943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.540943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.540943 (E_RNA) where: Base-Base interactions energy: -445.401 where: short stacking energy: -156.184 Base-Backbone interact. energy: -1.666 local terms energy: -166.473822 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: -144.000 (S_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: 74 Temperature: 1.050000 Total energy: -736.888310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.888310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.288310 (E_RNA) where: Base-Base interactions energy: -421.859 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.680 local terms energy: -175.749710 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -735.377493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.377493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.977493 (E_RNA) where: Base-Base interactions energy: -424.072 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.086 local terms energy: -170.818911 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: -140.400 (S_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: 74 Temperature: 1.150000 Total energy: -708.283124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.283124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.883124 (E_RNA) where: Base-Base interactions energy: -412.550 where: short stacking energy: -152.858 Base-Backbone interact. energy: -0.425 local terms energy: -154.908638 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -701.037260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.037260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.837260 (E_RNA) where: Base-Base interactions energy: -406.467 where: short stacking energy: -145.897 Base-Backbone interact. energy: -1.220 local terms energy: -151.150918 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: -142.200 (S_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: 74 Temperature: 1.250000 Total energy: -671.366312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.366312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.766312 (E_RNA) where: Base-Base interactions energy: -389.892 where: short stacking energy: -149.339 Base-Backbone interact. energy: -0.205 local terms energy: -142.669855 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -651.719783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.719783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.719783 (E_RNA) where: Base-Base interactions energy: -383.125 where: short stacking energy: -126.376 Base-Backbone interact. energy: -1.035 local terms energy: -132.559607 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: -135.000 (S_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: 74 Temperature: 1.350000 Total energy: -613.915290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.915290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.915290 (E_RNA) where: Base-Base interactions energy: -344.788 where: short stacking energy: -137.903 Base-Backbone interact. energy: -0.643 local terms energy: -142.484530 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -777.682945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.682945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.882945 (E_RNA) where: Base-Base interactions energy: -448.323 where: short stacking energy: -180.985 Base-Backbone interact. energy: -0.924 local terms energy: -191.636402 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: -136.800 (S_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: 75 Temperature: 0.950000 Total energy: -772.956409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.956409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.756409 (E_RNA) where: Base-Base interactions energy: -459.004 where: short stacking energy: -178.751 Base-Backbone interact. energy: 1.298 local terms energy: -173.050115 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -779.473999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.473999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.473999 (E_RNA) where: Base-Base interactions energy: -459.037 where: short stacking energy: -171.383 Base-Backbone interact. energy: -1.474 local terms energy: -174.962710 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -712.205002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.205002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.205002 (E_RNA) where: Base-Base interactions energy: -413.823 where: short stacking energy: -151.532 Base-Backbone interact. energy: -1.953 local terms energy: -152.428120 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -715.883475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.883475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.683475 (E_RNA) where: Base-Base interactions energy: -408.212 where: short stacking energy: -140.201 Base-Backbone interact. energy: -1.039 local terms energy: -164.432981 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -727.962907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.962907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.962907 (E_RNA) where: Base-Base interactions energy: -423.151 where: short stacking energy: -153.014 Base-Backbone interact. energy: -1.559 local terms energy: -159.252466 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: -144.000 (S_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: 75 Temperature: 1.200000 Total energy: -699.745133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.745133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.545133 (E_RNA) where: Base-Base interactions energy: -411.078 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.765 local terms energy: -154.702630 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -666.779799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.779799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.779799 (E_RNA) where: Base-Base interactions energy: -399.542 where: short stacking energy: -147.366 Base-Backbone interact. energy: 0.934 local terms energy: -133.172438 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -28.993 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -664.411140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.411140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.011140 (E_RNA) where: Base-Base interactions energy: -381.433 where: short stacking energy: -148.330 Base-Backbone interact. energy: 0.350 local terms energy: -151.928426 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: -131.400 (S_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: 75 Temperature: 1.350000 Total energy: -604.114472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.114472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.514472 (E_RNA) where: Base-Base interactions energy: -332.380 where: short stacking energy: -140.804 Base-Backbone interact. energy: -0.113 local terms energy: -151.021584 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: -120.600 (S_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: 76 Temperature: 0.900000 Total energy: -793.414527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.414527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.414527 (E_RNA) where: Base-Base interactions energy: -476.965 where: short stacking energy: -176.983 Base-Backbone interact. energy: 3.971 local terms energy: -176.420655 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: -144.000 (S_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: -759.985068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.985068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.985068 (E_RNA) where: Base-Base interactions energy: -433.828 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.712 local terms energy: -190.445968 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -766.662319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.662319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.662319 (E_RNA) where: Base-Base interactions energy: -458.983 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.736 local terms energy: -162.942866 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -719.484343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.484343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.484343 (E_RNA) where: Base-Base interactions energy: -418.358 where: short stacking energy: -153.322 Base-Backbone interact. energy: -2.135 local terms energy: -163.991765 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -722.477737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.477737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.277737 (E_RNA) where: Base-Base interactions energy: -427.650 where: short stacking energy: -159.202 Base-Backbone interact. energy: 0.147 local terms energy: -152.774571 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -705.630181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.630181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.430181 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.845 local terms energy: -164.639465 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -660.435007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.435007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.435007 (E_RNA) where: Base-Base interactions energy: -376.886 where: short stacking energy: -148.299 Base-Backbone interact. energy: -0.206 local terms energy: -148.342739 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: -135.000 (S_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: 76 Temperature: 1.250000 Total energy: -682.125428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.125428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.125428 (E_RNA) where: Base-Base interactions energy: -389.188 where: short stacking energy: -147.146 Base-Backbone interact. energy: -0.913 local terms energy: -157.024109 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -650.019792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.019792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.419792 (E_RNA) where: Base-Base interactions energy: -367.606 where: short stacking energy: -134.098 Base-Backbone interact. energy: 0.728 local terms energy: -153.542026 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -610.370315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.370315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.570315 (E_RNA) where: Base-Base interactions energy: -337.928 where: short stacking energy: -124.375 Base-Backbone interact. energy: -1.652 local terms energy: -142.990855 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: -127.800 (S_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: 77 Temperature: 0.900000 Total energy: -795.271718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.271718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.871718 (E_RNA) where: Base-Base interactions energy: -476.809 where: short stacking energy: -173.309 Base-Backbone interact. energy: -0.664 local terms energy: -177.398905 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -776.239341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.239341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.239341 (E_RNA) where: Base-Base interactions energy: -456.079 where: short stacking energy: -175.610 Base-Backbone interact. energy: -2.537 local terms energy: -173.623147 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: -144.000 (S_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: -735.892258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.892258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.292258 (E_RNA) where: Base-Base interactions energy: -418.969 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.479 local terms energy: -177.844750 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -720.049146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.049146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.449146 (E_RNA) where: Base-Base interactions energy: -411.906 where: short stacking energy: -163.155 Base-Backbone interact. energy: 1.470 local terms energy: -171.012985 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -713.574086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.574086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.174086 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.799 local terms energy: -165.887053 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: -140.400 (S_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: 77 Temperature: 1.150000 Total energy: -702.516929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.516929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.516929 (E_RNA) where: Base-Base interactions energy: -389.057 where: short stacking energy: -150.144 Base-Backbone interact. energy: -0.393 local terms energy: -169.067489 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -699.163344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.163344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.763344 (E_RNA) where: Base-Base interactions energy: -396.657 where: short stacking energy: -161.255 Base-Backbone interact. energy: -1.457 local terms energy: -160.649397 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: -140.400 (S_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: 77 Temperature: 1.250000 Total energy: -663.731264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.731264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.731264 (E_RNA) where: Base-Base interactions energy: -379.347 where: short stacking energy: -146.138 Base-Backbone interact. energy: 0.072 local terms energy: -149.456379 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -673.583098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.583098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.183098 (E_RNA) where: Base-Base interactions energy: -386.381 where: short stacking energy: -142.436 Base-Backbone interact. energy: -0.569 local terms energy: -155.233349 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -628.917312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.917312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.117312 (E_RNA) where: Base-Base interactions energy: -363.036 where: short stacking energy: -147.577 Base-Backbone interact. energy: -0.946 local terms energy: -137.135372 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -31.598 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -790.091332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.091332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.091332 (E_RNA) where: Base-Base interactions energy: -467.756 where: short stacking energy: -173.461 Base-Backbone interact. energy: -1.456 local terms energy: -176.878826 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: -144.000 (S_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: 78 Temperature: 0.950000 Total energy: -784.311720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.311720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.311720 (E_RNA) where: Base-Base interactions energy: -463.819 where: short stacking energy: -178.121 Base-Backbone interact. energy: -1.036 local terms energy: -175.455846 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -729.570404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.570404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.770404 (E_RNA) where: Base-Base interactions energy: -420.989 where: short stacking energy: -161.085 Base-Backbone interact. energy: -1.127 local terms energy: -170.654347 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -733.872722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.872722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.672722 (E_RNA) where: Base-Base interactions energy: -431.060 where: short stacking energy: -149.053 Base-Backbone interact. energy: 0.375 local terms energy: -169.987436 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -726.271039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.271039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.271039 (E_RNA) where: Base-Base interactions energy: -427.860 where: short stacking energy: -165.639 Base-Backbone interact. energy: -2.268 local terms energy: -161.143043 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: -135.000 (S_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: 78 Temperature: 1.150000 Total energy: -693.224748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.224748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.824748 (E_RNA) where: Base-Base interactions energy: -386.473 where: short stacking energy: -157.583 Base-Backbone interact. energy: 2.357 local terms energy: -168.708968 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: -140.400 (S_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: 78 Temperature: 1.200000 Total energy: -690.717997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.717997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.717997 (E_RNA) where: Base-Base interactions energy: -400.176 where: short stacking energy: -152.330 Base-Backbone interact. energy: 0.976 local terms energy: -156.517984 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: -135.000 (S_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: 78 Temperature: 1.250000 Total energy: -690.938536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.938536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.938536 (E_RNA) where: Base-Base interactions energy: -392.721 where: short stacking energy: -159.175 Base-Backbone interact. energy: -0.463 local terms energy: -162.754083 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -665.801579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.801579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.001579 (E_RNA) where: Base-Base interactions energy: -384.002 where: short stacking energy: -141.379 Base-Backbone interact. energy: 6.080 local terms energy: -151.079749 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: -136.800 (S_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: 78 Temperature: 1.350000 Total energy: -626.993744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.993744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.593744 (E_RNA) where: Base-Base interactions energy: -355.108 where: short stacking energy: -145.252 Base-Backbone interact. energy: 2.461 local terms energy: -151.946474 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -802.136250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.136250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.136250 (E_RNA) where: Base-Base interactions energy: -475.432 where: short stacking energy: -180.376 Base-Backbone interact. energy: -1.030 local terms energy: -181.674452 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: -144.000 (S_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: 79 Temperature: 0.950000 Total energy: -788.806498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.806498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.806498 (E_RNA) where: Base-Base interactions energy: -475.417 where: short stacking energy: -169.760 Base-Backbone interact. energy: -1.500 local terms energy: -167.889835 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -746.661009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.661009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.661009 (E_RNA) where: Base-Base interactions energy: -445.340 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.208 local terms energy: -157.113273 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -738.371697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.371697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.371697 (E_RNA) where: Base-Base interactions energy: -442.083 where: short stacking energy: -157.466 Base-Backbone interact. energy: -2.314 local terms energy: -149.974339 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -706.532929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.532929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.332929 (E_RNA) where: Base-Base interactions energy: -406.512 where: short stacking energy: -151.479 Base-Backbone interact. energy: -0.440 local terms energy: -157.380738 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: -142.200 (S_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: 79 Temperature: 1.150000 Total energy: -703.745683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.745683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.745683 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.416 local terms energy: -168.286246 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: -135.000 (S_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: 79 Temperature: 1.200000 Total energy: -676.461247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.461247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.461247 (E_RNA) where: Base-Base interactions energy: -396.437 where: short stacking energy: -152.643 Base-Backbone interact. energy: -1.733 local terms energy: -143.291877 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -681.674514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.674514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.674514 (E_RNA) where: Base-Base interactions energy: -382.166 where: short stacking energy: -143.618 Base-Backbone interact. energy: 1.902 local terms energy: -166.410332 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: -135.000 (S_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: 79 Temperature: 1.300000 Total energy: -666.681383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.681383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.281383 (E_RNA) where: Base-Base interactions energy: -375.668 where: short stacking energy: -137.928 Base-Backbone interact. energy: -0.772 local terms energy: -149.840701 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: -140.400 (S_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: 79 Temperature: 1.350000 Total energy: -612.111183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.111183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.311183 (E_RNA) where: Base-Base interactions energy: -346.030 where: short stacking energy: -137.009 Base-Backbone interact. energy: -0.639 local terms energy: -137.641932 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -792.378041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.378041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.378041 (E_RNA) where: Base-Base interactions energy: -462.219 where: short stacking energy: -174.029 Base-Backbone interact. energy: -1.074 local terms energy: -185.084285 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: -144.000 (S_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: 80 Temperature: 0.950000 Total energy: -781.395072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.395072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.395072 (E_RNA) where: Base-Base interactions energy: -468.029 where: short stacking energy: -176.057 Base-Backbone interact. energy: 1.994 local terms energy: -171.359424 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -765.753732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.753732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.753732 (E_RNA) where: Base-Base interactions energy: -456.485 where: short stacking energy: -179.167 Base-Backbone interact. energy: -0.705 local terms energy: -164.564127 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: -144.000 (S_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: 80 Temperature: 1.050000 Total energy: -746.934548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.934548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.134548 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -175.626 Base-Backbone interact. energy: -0.654 local terms energy: -173.523673 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: -136.800 (S_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: 80 Temperature: 1.100000 Total energy: -733.810888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.810888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.410888 (E_RNA) where: Base-Base interactions energy: -426.769 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.090 local terms energy: -166.552671 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -713.812173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.812173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.612173 (E_RNA) where: Base-Base interactions energy: -417.834 where: short stacking energy: -154.417 Base-Backbone interact. energy: -2.397 local terms energy: -151.381536 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -697.475704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.475704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.075704 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.508 local terms energy: -151.245660 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: -131.400 (S_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: 80 Temperature: 1.250000 Total energy: -672.271460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.271460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.271460 (E_RNA) where: Base-Base interactions energy: -386.408 where: short stacking energy: -151.297 Base-Backbone interact. energy: 3.958 local terms energy: -154.821231 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: -135.000 (S_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: -671.508943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.508943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.508943 (E_RNA) where: Base-Base interactions energy: -380.547 where: short stacking energy: -135.346 Base-Backbone interact. energy: -1.044 local terms energy: -154.918504 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: -135.000 (S_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: 80 Temperature: 1.350000 Total energy: -619.776522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.776522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.976522 (E_RNA) where: Base-Base interactions energy: -351.016 where: short stacking energy: -128.933 Base-Backbone interact. energy: -2.091 local terms energy: -138.869526 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -797.240406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.240406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.240406 (E_RNA) where: Base-Base interactions energy: -466.644 where: short stacking energy: -175.874 Base-Backbone interact. energy: -1.619 local terms energy: -184.977369 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: -144.000 (S_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: 81 Temperature: 0.950000 Total energy: -777.564375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.564375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.564375 (E_RNA) where: Base-Base interactions energy: -460.119 where: short stacking energy: -174.947 Base-Backbone interact. energy: 4.513 local terms energy: -177.958087 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -764.347228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.347228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.347228 (E_RNA) where: Base-Base interactions energy: -444.772 where: short stacking energy: -166.603 Base-Backbone interact. energy: -1.169 local terms energy: -174.407126 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: -144.000 (S_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: 81 Temperature: 1.050000 Total energy: -732.308193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.308193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.908193 (E_RNA) where: Base-Base interactions energy: -428.570 where: short stacking energy: -156.189 Base-Backbone interact. energy: 0.395 local terms energy: -163.733002 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -729.959230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.959230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.759230 (E_RNA) where: Base-Base interactions energy: -424.659 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.860 local terms energy: -171.240503 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: -133.200 (S_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: 81 Temperature: 1.150000 Total energy: -720.256470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.256470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.056470 (E_RNA) where: Base-Base interactions energy: -416.147 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.517 local terms energy: -161.391976 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -689.519897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.519897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.119897 (E_RNA) where: Base-Base interactions energy: -403.504 where: short stacking energy: -145.852 Base-Backbone interact. energy: -1.125 local terms energy: -144.490221 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: -140.400 (S_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: 81 Temperature: 1.250000 Total energy: -696.617341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.617341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.617341 (E_RNA) where: Base-Base interactions energy: -397.081 where: short stacking energy: -152.216 Base-Backbone interact. energy: 0.638 local terms energy: -156.173920 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -684.214694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.214694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.214694 (E_RNA) where: Base-Base interactions energy: -403.943 where: short stacking energy: -158.479 Base-Backbone interact. energy: 0.331 local terms energy: -145.602413 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: -135.000 (S_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: 81 Temperature: 1.350000 Total energy: -617.897626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.897626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.897626 (E_RNA) where: Base-Base interactions energy: -347.725 where: short stacking energy: -143.864 Base-Backbone interact. energy: 5.549 local terms energy: -158.721514 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: -117.000 (S_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: 82 Temperature: 0.900000 Total energy: -785.186410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.186410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.186410 (E_RNA) where: Base-Base interactions energy: -455.371 where: short stacking energy: -154.970 Base-Backbone interact. energy: -3.129 local terms energy: -182.686896 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -791.091744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.091744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.091744 (E_RNA) where: Base-Base interactions energy: -466.497 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.985 local terms energy: -179.609735 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: -144.000 (S_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: 82 Temperature: 1.000000 Total energy: -754.627023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.627023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.427023 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -168.374 Base-Backbone interact. energy: -3.349 local terms energy: -183.102926 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: -142.200 (S_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: 82 Temperature: 1.050000 Total energy: -734.863755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.863755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.663755 (E_RNA) where: Base-Base interactions energy: -417.620 where: short stacking energy: -145.418 Base-Backbone interact. energy: -0.533 local terms energy: -174.511231 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: -142.200 (S_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: 82 Temperature: 1.100000 Total energy: -702.845910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.845910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.245910 (E_RNA) where: Base-Base interactions energy: -393.180 where: short stacking energy: -142.044 Base-Backbone interact. energy: -1.196 local terms energy: -169.869965 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -718.012932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.012932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.012932 (E_RNA) where: Base-Base interactions energy: -413.261 where: short stacking energy: -149.948 Base-Backbone interact. energy: -1.086 local terms energy: -159.666355 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -687.020570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.020570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.820570 (E_RNA) where: Base-Base interactions energy: -407.074 where: short stacking energy: -153.716 Base-Backbone interact. energy: 0.796 local terms energy: -138.542677 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: -142.200 (S_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: 82 Temperature: 1.250000 Total energy: -700.705113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.705113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.505113 (E_RNA) where: Base-Base interactions energy: -396.658 where: short stacking energy: -145.501 Base-Backbone interact. energy: -0.196 local terms energy: -161.650894 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -674.928056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.928056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.928056 (E_RNA) where: Base-Base interactions energy: -392.498 where: short stacking energy: -151.381 Base-Backbone interact. energy: 1.300 local terms energy: -148.730123 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: -135.000 (S_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: 82 Temperature: 1.350000 Total energy: -619.118470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.118470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.918470 (E_RNA) where: Base-Base interactions energy: -348.658 where: short stacking energy: -140.579 Base-Backbone interact. energy: -1.022 local terms energy: -145.238334 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: -124.200 (S_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: 83 Temperature: 0.900000 Total energy: -796.167223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.167223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.767223 (E_RNA) where: Base-Base interactions energy: -473.976 where: short stacking energy: -174.732 Base-Backbone interact. energy: -1.761 local terms energy: -180.030282 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -781.601401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.601401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.601401 (E_RNA) where: Base-Base interactions energy: -465.358 where: short stacking energy: -177.105 Base-Backbone interact. energy: -1.960 local terms energy: -170.283856 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: -144.000 (S_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: 83 Temperature: 1.000000 Total energy: -738.649521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.649521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.649521 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -168.413 Base-Backbone interact. energy: 1.412 local terms energy: -165.661456 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: -144.000 (S_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: 83 Temperature: 1.050000 Total energy: -711.764940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.764940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.764940 (E_RNA) where: Base-Base interactions energy: -418.149 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.419 local terms energy: -158.197001 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -723.300626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.300626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100626 (E_RNA) where: Base-Base interactions energy: -408.718 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.438 local terms energy: -180.945459 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -722.196975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.196975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.996975 (E_RNA) where: Base-Base interactions energy: -428.160 where: short stacking energy: -154.109 Base-Backbone interact. energy: 0.748 local terms energy: -152.585486 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -699.709133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.709133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.509133 (E_RNA) where: Base-Base interactions energy: -402.499 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.315 local terms energy: -154.695207 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: -142.200 (S_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: 83 Temperature: 1.250000 Total energy: -677.601509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.601509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.601509 (E_RNA) where: Base-Base interactions energy: -395.922 where: short stacking energy: -156.295 Base-Backbone interact. energy: 4.614 local terms energy: -151.293703 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -667.351264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.351264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.351264 (E_RNA) where: Base-Base interactions energy: -374.874 where: short stacking energy: -135.998 Base-Backbone interact. energy: -2.115 local terms energy: -155.361969 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: -135.000 (S_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: 83 Temperature: 1.350000 Total energy: -605.873464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.873464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.473464 (E_RNA) where: Base-Base interactions energy: -351.839 where: short stacking energy: -140.827 Base-Backbone interact. energy: -1.112 local terms energy: -130.522630 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: -122.400 (S_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: 84 Temperature: 0.900000 Total energy: -792.176003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.176003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.176003 (E_RNA) where: Base-Base interactions energy: -462.815 where: short stacking energy: -169.216 Base-Backbone interact. energy: -1.998 local terms energy: -183.363650 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -777.234117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.234117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.034117 (E_RNA) where: Base-Base interactions energy: -452.150 where: short stacking energy: -169.816 Base-Backbone interact. energy: -1.528 local terms energy: -181.356266 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: -142.200 (S_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: 84 Temperature: 1.000000 Total energy: -739.987615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.987615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.787615 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.616 local terms energy: -166.970606 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: -142.200 (S_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: 84 Temperature: 1.050000 Total energy: -726.612712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.612712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.412712 (E_RNA) where: Base-Base interactions energy: -412.320 where: short stacking energy: -165.291 Base-Backbone interact. energy: 3.014 local terms energy: -175.106820 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: -142.200 (S_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: 84 Temperature: 1.100000 Total energy: -724.166664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.166664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.166664 (E_RNA) where: Base-Base interactions energy: -417.338 where: short stacking energy: -158.279 Base-Backbone interact. energy: -1.119 local terms energy: -161.710217 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -707.959258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.959258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.959258 (E_RNA) where: Base-Base interactions energy: -404.612 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.838 local terms energy: -167.509017 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -686.248452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.248452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.048452 (E_RNA) where: Base-Base interactions energy: -397.127 where: short stacking energy: -164.244 Base-Backbone interact. energy: 1.597 local terms energy: -157.518097 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: -133.200 (S_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: 84 Temperature: 1.250000 Total energy: -693.702091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.702091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.502091 (E_RNA) where: Base-Base interactions energy: -405.952 where: short stacking energy: -161.877 Base-Backbone interact. energy: 1.215 local terms energy: -146.764907 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -675.406602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.406602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.606602 (E_RNA) where: Base-Base interactions energy: -382.922 where: short stacking energy: -147.182 Base-Backbone interact. energy: 1.356 local terms energy: -157.040336 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -616.505998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.505998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.305998 (E_RNA) where: Base-Base interactions energy: -339.117 where: short stacking energy: -136.644 Base-Backbone interact. energy: -0.217 local terms energy: -152.971725 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: -124.200 (S_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: 85 Temperature: 0.900000 Total energy: -792.557279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.557279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.357279 (E_RNA) where: Base-Base interactions energy: -466.005 where: short stacking energy: -173.231 Base-Backbone interact. energy: -0.810 local terms energy: -183.541984 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -795.668713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.668713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.468713 (E_RNA) where: Base-Base interactions energy: -465.712 where: short stacking energy: -181.773 Base-Backbone interact. energy: -0.198 local terms energy: -187.558168 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: -142.200 (S_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: 85 Temperature: 1.000000 Total energy: -734.813470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.813470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.413470 (E_RNA) where: Base-Base interactions energy: -416.170 where: short stacking energy: -162.783 Base-Backbone interact. energy: 1.421 local terms energy: -179.664264 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: -140.400 (S_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: -737.306654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.306654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306654 (E_RNA) where: Base-Base interactions energy: -425.579 where: short stacking energy: -159.904 Base-Backbone interact. energy: 0.938 local terms energy: -168.665548 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: -144.000 (S_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: 85 Temperature: 1.100000 Total energy: -720.968592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.968592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.568592 (E_RNA) where: Base-Base interactions energy: -431.966 where: short stacking energy: -155.069 Base-Backbone interact. energy: -1.207 local terms energy: -147.396243 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -718.200355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.200355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.000355 (E_RNA) where: Base-Base interactions energy: -406.069 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.993 local terms energy: -168.937545 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -701.727965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.727965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.127965 (E_RNA) where: Base-Base interactions energy: -403.642 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.541 local terms energy: -158.945420 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: -138.600 (S_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: 85 Temperature: 1.250000 Total energy: -715.099285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.099285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.699285 (E_RNA) where: Base-Base interactions energy: -418.819 where: short stacking energy: -150.888 Base-Backbone interact. energy: -0.267 local terms energy: -155.613711 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: -140.400 (S_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: 85 Temperature: 1.300000 Total energy: -673.671783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.671783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.471783 (E_RNA) where: Base-Base interactions energy: -382.674 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.088 local terms energy: -157.709212 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -626.867034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.867034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.067034 (E_RNA) where: Base-Base interactions energy: -357.713 where: short stacking energy: -133.649 Base-Backbone interact. energy: -1.657 local terms energy: -139.697153 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: -127.800 (S_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: 86 Temperature: 0.900000 Total energy: -792.999969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.999969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.999969 (E_RNA) where: Base-Base interactions energy: -466.691 where: short stacking energy: -164.538 Base-Backbone interact. energy: -1.999 local terms energy: -180.310237 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -791.823241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.823241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.823241 (E_RNA) where: Base-Base interactions energy: -466.803 where: short stacking energy: -176.559 Base-Backbone interact. energy: 1.869 local terms energy: -182.889016 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: -144.000 (S_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: -754.275004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.275004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.075004 (E_RNA) where: Base-Base interactions energy: -435.247 where: short stacking energy: -171.881 Base-Backbone interact. energy: -2.174 local terms energy: -174.654529 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: -142.200 (S_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: 86 Temperature: 1.050000 Total energy: -738.831149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.831149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.231149 (E_RNA) where: Base-Base interactions energy: -417.184 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.668 local terms energy: -182.378679 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: -138.600 (S_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: 86 Temperature: 1.100000 Total energy: -724.769731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.769731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.169731 (E_RNA) where: Base-Base interactions energy: -433.522 where: short stacking energy: -172.138 Base-Backbone interact. energy: -1.426 local terms energy: -151.221772 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -698.913513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.913513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.713513 (E_RNA) where: Base-Base interactions energy: -401.359 where: short stacking energy: -152.213 Base-Backbone interact. energy: -0.558 local terms energy: -154.797046 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: -142.200 (S_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: 86 Temperature: 1.200000 Total energy: -725.448055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.448055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.048055 (E_RNA) where: Base-Base interactions energy: -411.928 where: short stacking energy: -146.118 Base-Backbone interact. energy: -1.482 local terms energy: -171.638239 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -670.154979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.154979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.954979 (E_RNA) where: Base-Base interactions energy: -391.699 where: short stacking energy: -158.639 Base-Backbone interact. energy: 2.025 local terms energy: -147.280717 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: -133.200 (S_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: 86 Temperature: 1.300000 Total energy: -666.469302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.469302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.069302 (E_RNA) where: Base-Base interactions energy: -370.430 where: short stacking energy: -144.283 Base-Backbone interact. energy: 0.520 local terms energy: -165.159541 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: -131.400 (S_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: 86 Temperature: 1.350000 Total energy: -598.359892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.359892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.159892 (E_RNA) where: Base-Base interactions energy: -352.581 where: short stacking energy: -134.617 Base-Backbone interact. energy: -0.832 local terms energy: -120.747008 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: -124.200 (S_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: 87 Temperature: 0.900000 Total energy: -791.157204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.157204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.957204 (E_RNA) where: Base-Base interactions energy: -466.701 where: short stacking energy: -172.881 Base-Backbone interact. energy: 1.442 local terms energy: -183.697825 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -806.182332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.182332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.182332 (E_RNA) where: Base-Base interactions energy: -489.906 where: short stacking energy: -183.025 Base-Backbone interact. energy: 0.108 local terms energy: -172.384146 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -759.770605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.770605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.770605 (E_RNA) where: Base-Base interactions energy: -438.049 where: short stacking energy: -174.737 Base-Backbone interact. energy: -0.833 local terms energy: -176.888912 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: -144.000 (S_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: 87 Temperature: 1.050000 Total energy: -729.546555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.546555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.546555 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.885 local terms energy: -163.460726 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: -135.000 (S_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: 87 Temperature: 1.100000 Total energy: -723.224542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.224542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.024542 (E_RNA) where: Base-Base interactions energy: -415.432 where: short stacking energy: -164.256 Base-Backbone interact. energy: -1.639 local terms energy: -163.953983 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: -142.200 (S_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: 87 Temperature: 1.150000 Total energy: -729.454591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.454591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.254591 (E_RNA) where: Base-Base interactions energy: -411.553 where: short stacking energy: -151.163 Base-Backbone interact. energy: -0.484 local terms energy: -175.216936 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -687.067049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.067049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.867049 (E_RNA) where: Base-Base interactions energy: -386.143 where: short stacking energy: -148.824 Base-Backbone interact. energy: -0.148 local terms energy: -158.575778 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: -142.200 (S_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: 87 Temperature: 1.250000 Total energy: -693.279326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.279326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.079326 (E_RNA) where: Base-Base interactions energy: -394.009 where: short stacking energy: -148.863 Base-Backbone interact. energy: -1.491 local terms energy: -155.578981 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -663.760435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.760435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.360435 (E_RNA) where: Base-Base interactions energy: -388.857 where: short stacking energy: -155.509 Base-Backbone interact. energy: 1.436 local terms energy: -144.939446 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: -131.400 (S_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: 87 Temperature: 1.350000 Total energy: -622.873601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.873601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.873601 (E_RNA) where: Base-Base interactions energy: -355.204 where: short stacking energy: -133.289 Base-Backbone interact. energy: -1.784 local terms energy: -139.885928 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -803.461819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.461819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.461819 (E_RNA) where: Base-Base interactions energy: -472.076 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.241 local terms energy: -187.143989 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -782.800071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.800071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.800071 (E_RNA) where: Base-Base interactions energy: -466.750 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.994 local terms energy: -171.055675 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: -144.000 (S_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: 88 Temperature: 1.000000 Total energy: -734.872349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.872349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.872349 (E_RNA) where: Base-Base interactions energy: -418.901 where: short stacking energy: -170.276 Base-Backbone interact. energy: -1.376 local terms energy: -179.595148 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: -135.000 (S_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: 88 Temperature: 1.050000 Total energy: -755.712120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.712120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.712120 (E_RNA) where: Base-Base interactions energy: -458.225 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.242 local terms energy: -153.245859 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -748.760036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.760036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.160036 (E_RNA) where: Base-Base interactions energy: -444.011 where: short stacking energy: -177.170 Base-Backbone interact. energy: -0.499 local terms energy: -165.650398 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -688.709965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.709965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.509965 (E_RNA) where: Base-Base interactions energy: -389.168 where: short stacking energy: -142.175 Base-Backbone interact. energy: 0.934 local terms energy: -158.276500 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -679.377344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.377344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.377344 (E_RNA) where: Base-Base interactions energy: -384.578 where: short stacking energy: -148.926 Base-Backbone interact. energy: -2.781 local terms energy: -157.018289 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -676.691872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.691872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.091872 (E_RNA) where: Base-Base interactions energy: -383.390 where: short stacking energy: -149.645 Base-Backbone interact. energy: 3.362 local terms energy: -158.064088 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: -138.600 (S_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: -659.393262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.393262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.593262 (E_RNA) where: Base-Base interactions energy: -379.192 where: short stacking energy: -145.628 Base-Backbone interact. energy: 4.723 local terms energy: -148.125006 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: -136.800 (S_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: 88 Temperature: 1.350000 Total energy: -609.651188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.651188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.051188 (E_RNA) where: Base-Base interactions energy: -346.654 where: short stacking energy: -129.423 Base-Backbone interact. energy: -2.431 local terms energy: -139.966332 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -798.148725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.148725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.748725 (E_RNA) where: Base-Base interactions energy: -477.053 where: short stacking energy: -187.013 Base-Backbone interact. energy: -1.180 local terms energy: -179.516240 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -765.144419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.144419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.344419 (E_RNA) where: Base-Base interactions energy: -453.989 where: short stacking energy: -173.746 Base-Backbone interact. energy: -0.914 local terms energy: -173.441832 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: -136.800 (S_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: 89 Temperature: 1.000000 Total energy: -734.097670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.097670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.897670 (E_RNA) where: Base-Base interactions energy: -442.807 where: short stacking energy: -173.712 Base-Backbone interact. energy: -1.995 local terms energy: -156.095773 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: -133.200 (S_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: 89 Temperature: 1.050000 Total energy: -723.838550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.838550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.238550 (E_RNA) where: Base-Base interactions energy: -425.993 where: short stacking energy: -161.148 Base-Backbone interact. energy: 0.029 local terms energy: -159.274745 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -727.572292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.572292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.772292 (E_RNA) where: Base-Base interactions energy: -421.860 where: short stacking energy: -160.095 Base-Backbone interact. energy: -1.902 local terms energy: -167.010706 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -691.801422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.801422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.401422 (E_RNA) where: Base-Base interactions energy: -391.550 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.573 local terms energy: -168.278277 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -686.029962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.029962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.629962 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -148.621 Base-Backbone interact. energy: -0.573 local terms energy: -145.229737 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -27.100 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -654.219077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.219077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.019077 (E_RNA) where: Base-Base interactions energy: -386.573 where: short stacking energy: -139.623 Base-Backbone interact. energy: -0.343 local terms energy: -134.102908 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: -133.200 (S_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: 89 Temperature: 1.300000 Total energy: -654.252758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.252758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.452758 (E_RNA) where: Base-Base interactions energy: -373.937 where: short stacking energy: -141.084 Base-Backbone interact. energy: -0.495 local terms energy: -152.020492 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: -127.800 (S_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: 89 Temperature: 1.350000 Total energy: -589.718609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.718609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.118609 (E_RNA) where: Base-Base interactions energy: -346.886 where: short stacking energy: -132.435 Base-Backbone interact. energy: 0.703 local terms energy: -122.935810 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: -120.600 (S_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: 90 Temperature: 0.900000 Total energy: -785.520551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.520551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.320551 (E_RNA) where: Base-Base interactions energy: -466.508 where: short stacking energy: -169.759 Base-Backbone interact. energy: -1.915 local terms energy: -174.897564 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -794.437074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.437074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.037074 (E_RNA) where: Base-Base interactions energy: -459.318 where: short stacking energy: -168.424 Base-Backbone interact. energy: 0.944 local terms energy: -195.663339 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: -140.400 (S_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: 90 Temperature: 1.000000 Total energy: -740.222071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.222071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.222071 (E_RNA) where: Base-Base interactions energy: -432.922 where: short stacking energy: -155.807 Base-Backbone interact. energy: -1.338 local terms energy: -161.962433 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: -144.000 (S_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: -749.338655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.338655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.538655 (E_RNA) where: Base-Base interactions energy: -432.956 where: short stacking energy: -171.725 Base-Backbone interact. energy: -0.540 local terms energy: -179.042247 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -722.281986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.281986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.881986 (E_RNA) where: Base-Base interactions energy: -426.325 where: short stacking energy: -161.970 Base-Backbone interact. energy: 6.048 local terms energy: -161.604928 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: -140.400 (S_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: 90 Temperature: 1.150000 Total energy: -716.418190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.418190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.418190 (E_RNA) where: Base-Base interactions energy: -415.107 where: short stacking energy: -164.064 Base-Backbone interact. energy: 1.141 local terms energy: -167.452048 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -688.452736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.452736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.852736 (E_RNA) where: Base-Base interactions energy: -380.663 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.592 local terms energy: -168.597479 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -668.868156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.868156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.668156 (E_RNA) where: Base-Base interactions energy: -399.014 where: short stacking energy: -137.665 Base-Backbone interact. energy: 5.156 local terms energy: -141.810864 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -670.744401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.744401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.944401 (E_RNA) where: Base-Base interactions energy: -384.567 where: short stacking energy: -149.994 Base-Backbone interact. energy: 0.328 local terms energy: -149.705474 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: -136.800 (S_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: 90 Temperature: 1.350000 Total energy: -648.430075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.430075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.430075 (E_RNA) where: Base-Base interactions energy: -372.459 where: short stacking energy: -137.243 Base-Backbone interact. energy: -2.375 local terms energy: -147.596263 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: -126.000 (S_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: 91 Temperature: 0.900000 Total energy: -785.838278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.838278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.838278 (E_RNA) where: Base-Base interactions energy: -460.228 where: short stacking energy: -170.094 Base-Backbone interact. energy: -1.679 local terms energy: -179.931013 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -787.923252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.923252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.723252 (E_RNA) where: Base-Base interactions energy: -466.404 where: short stacking energy: -175.287 Base-Backbone interact. energy: 1.046 local terms energy: -180.365314 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: -142.200 (S_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: 91 Temperature: 1.000000 Total energy: -765.208022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.208022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.008022 (E_RNA) where: Base-Base interactions energy: -451.815 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.553 local terms energy: -170.640360 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: -142.200 (S_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: 91 Temperature: 1.050000 Total energy: -720.678213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.678213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.878213 (E_RNA) where: Base-Base interactions energy: -407.858 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.704 local terms energy: -175.316513 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -703.107831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.107831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.507831 (E_RNA) where: Base-Base interactions energy: -398.815 where: short stacking energy: -147.173 Base-Backbone interact. energy: -1.160 local terms energy: -164.532908 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -717.963266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.963266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.563266 (E_RNA) where: Base-Base interactions energy: -407.055 where: short stacking energy: -148.319 Base-Backbone interact. energy: -0.449 local terms energy: -170.058674 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: -140.400 (S_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: 91 Temperature: 1.200000 Total energy: -678.625682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.625682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.625682 (E_RNA) where: Base-Base interactions energy: -382.167 where: short stacking energy: -146.518 Base-Backbone interact. energy: -0.897 local terms energy: -160.561401 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: -135.000 (S_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: -662.100243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.100243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.100243 (E_RNA) where: Base-Base interactions energy: -382.572 where: short stacking energy: -143.990 Base-Backbone interact. energy: 2.447 local terms energy: -146.975147 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -663.878718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.878718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.678718 (E_RNA) where: Base-Base interactions energy: -385.764 where: short stacking energy: -146.877 Base-Backbone interact. energy: -0.832 local terms energy: -153.082738 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: -124.200 (S_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: 91 Temperature: 1.350000 Total energy: -589.399142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.399142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.399142 (E_RNA) where: Base-Base interactions energy: -335.422 where: short stacking energy: -134.037 Base-Backbone interact. energy: 1.959 local terms energy: -138.936659 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: -117.000 (S_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: 92 Temperature: 0.900000 Total energy: -801.933979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.933979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.933979 (E_RNA) where: Base-Base interactions energy: -466.401 where: short stacking energy: -171.017 Base-Backbone interact. energy: -1.066 local terms energy: -190.466590 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -784.255388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.255388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.055388 (E_RNA) where: Base-Base interactions energy: -468.389 where: short stacking energy: -177.222 Base-Backbone interact. energy: 2.016 local terms energy: -175.682639 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: -142.200 (S_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: 92 Temperature: 1.000000 Total energy: -732.865155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.865155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.865155 (E_RNA) where: Base-Base interactions energy: -429.948 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.580 local terms energy: -176.337107 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: -126.000 (S_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: 92 Temperature: 1.050000 Total energy: -746.656252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.656252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.656252 (E_RNA) where: Base-Base interactions energy: -430.801 where: short stacking energy: -163.064 Base-Backbone interact. energy: -1.527 local terms energy: -170.328263 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -725.198951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.198951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.798951 (E_RNA) where: Base-Base interactions energy: -422.565 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.950 local terms energy: -161.283902 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -695.299114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.299114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.499114 (E_RNA) where: Base-Base interactions energy: -409.206 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.906 local terms energy: -148.386814 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -686.292213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.292213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.292213 (E_RNA) where: Base-Base interactions energy: -389.722 where: short stacking energy: -150.710 Base-Backbone interact. energy: 2.214 local terms energy: -163.784592 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: -135.000 (S_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: 92 Temperature: 1.250000 Total energy: -682.159422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.159422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.559422 (E_RNA) where: Base-Base interactions energy: -385.915 where: short stacking energy: -150.389 Base-Backbone interact. energy: -0.117 local terms energy: -157.527006 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -668.185771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.185771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.985771 (E_RNA) where: Base-Base interactions energy: -377.598 where: short stacking energy: -135.329 Base-Backbone interact. energy: -0.535 local terms energy: -147.853370 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: -142.200 (S_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: 92 Temperature: 1.350000 Total energy: -565.560910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.560910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.560910 (E_RNA) where: Base-Base interactions energy: -313.074 where: short stacking energy: -122.549 Base-Backbone interact. energy: 2.494 local terms energy: -146.980753 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: -108.000 (S_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: 93 Temperature: 0.900000 Total energy: -790.624673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.624673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.824673 (E_RNA) where: Base-Base interactions energy: -465.854 where: short stacking energy: -175.284 Base-Backbone interact. energy: -1.345 local terms energy: -186.626290 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: -136.800 (S_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: 93 Temperature: 0.950000 Total energy: -731.811588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.811588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.411588 (E_RNA) where: Base-Base interactions energy: -426.108 where: short stacking energy: -171.196 Base-Backbone interact. energy: 1.214 local terms energy: -175.517888 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -784.062179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.062179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.062179 (E_RNA) where: Base-Base interactions energy: -468.599 where: short stacking energy: -172.995 Base-Backbone interact. energy: 0.346 local terms energy: -171.809527 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: -144.000 (S_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: 93 Temperature: 1.050000 Total energy: -730.868612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.868612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.868612 (E_RNA) where: Base-Base interactions energy: -427.134 where: short stacking energy: -159.288 Base-Backbone interact. energy: -1.086 local terms energy: -158.648004 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -726.035487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.035487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.835487 (E_RNA) where: Base-Base interactions energy: -422.073 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.307 local terms energy: -161.455739 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -714.129202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.129202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.529202 (E_RNA) where: Base-Base interactions energy: -421.116 where: short stacking energy: -160.080 Base-Backbone interact. energy: -1.849 local terms energy: -152.564110 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -700.503292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.503292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.503292 (E_RNA) where: Base-Base interactions energy: -391.992 where: short stacking energy: -150.397 Base-Backbone interact. energy: 2.516 local terms energy: -176.027759 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -673.568008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.568008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.568008 (E_RNA) where: Base-Base interactions energy: -384.085 where: short stacking energy: -150.839 Base-Backbone interact. energy: -0.567 local terms energy: -153.915523 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -660.381936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.381936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.781936 (E_RNA) where: Base-Base interactions energy: -385.587 where: short stacking energy: -147.388 Base-Backbone interact. energy: 0.569 local terms energy: -145.763647 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: -129.600 (S_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: 93 Temperature: 1.350000 Total energy: -587.779159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.779159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.979159 (E_RNA) where: Base-Base interactions energy: -336.942 where: short stacking energy: -136.706 Base-Backbone interact. energy: -2.097 local terms energy: -129.940021 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: -118.800 (S_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: 94 Temperature: 0.900000 Total energy: -785.349582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.349582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.349582 (E_RNA) where: Base-Base interactions energy: -465.488 where: short stacking energy: -177.764 Base-Backbone interact. energy: -2.134 local terms energy: -182.726916 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -737.952400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.952400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.352400 (E_RNA) where: Base-Base interactions energy: -437.592 where: short stacking energy: -175.145 Base-Backbone interact. energy: -0.723 local terms energy: -170.037668 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -771.457700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.457700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.457700 (E_RNA) where: Base-Base interactions energy: -458.415 where: short stacking energy: -171.541 Base-Backbone interact. energy: -1.224 local terms energy: -167.818158 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: -144.000 (S_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: 94 Temperature: 1.050000 Total energy: -738.264248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.264248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.064248 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -155.620 Base-Backbone interact. energy: 0.074 local terms energy: -176.642798 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -706.750377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.750377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.150377 (E_RNA) where: Base-Base interactions energy: -407.783 where: short stacking energy: -151.222 Base-Backbone interact. energy: -1.086 local terms energy: -159.281420 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -700.014732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.014732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.614732 (E_RNA) where: Base-Base interactions energy: -400.435 where: short stacking energy: -162.732 Base-Backbone interact. energy: 1.167 local terms energy: -169.346930 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -678.094000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.094000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.294000 (E_RNA) where: Base-Base interactions energy: -400.537 where: short stacking energy: -148.831 Base-Backbone interact. energy: -0.698 local terms energy: -140.058411 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: -136.800 (S_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: -679.085337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.085337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.885337 (E_RNA) where: Base-Base interactions energy: -389.790 where: short stacking energy: -139.754 Base-Backbone interact. energy: -0.124 local terms energy: -155.970955 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -30.104 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -666.667658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.667658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.667658 (E_RNA) where: Base-Base interactions energy: -394.645 where: short stacking energy: -152.870 Base-Backbone interact. energy: -1.288 local terms energy: -135.734534 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -593.126362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.126362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.926362 (E_RNA) where: Base-Base interactions energy: -334.906 where: short stacking energy: -131.271 Base-Backbone interact. energy: 6.716 local terms energy: -140.735917 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: -124.200 (S_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: 95 Temperature: 0.900000 Total energy: -785.470078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.470078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.470078 (E_RNA) where: Base-Base interactions energy: -457.063 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.411 local terms energy: -192.995881 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -783.747991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.747991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.747991 (E_RNA) where: Base-Base interactions energy: -460.363 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.727 local terms energy: -178.658558 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -739.698011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.698011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.698011 (E_RNA) where: Base-Base interactions energy: -432.736 where: short stacking energy: -176.863 Base-Backbone interact. energy: -0.610 local terms energy: -180.352260 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: -126.000 (S_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: 95 Temperature: 1.050000 Total energy: -725.547204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.547204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.347204 (E_RNA) where: Base-Base interactions energy: -421.146 where: short stacking energy: -162.376 Base-Backbone interact. energy: -2.042 local terms energy: -160.159443 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -704.980984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.980984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.780984 (E_RNA) where: Base-Base interactions energy: -395.179 where: short stacking energy: -155.331 Base-Backbone interact. energy: 0.849 local terms energy: -168.451091 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: -142.200 (S_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: 95 Temperature: 1.150000 Total energy: -696.523736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.523736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.923736 (E_RNA) where: Base-Base interactions energy: -400.440 where: short stacking energy: -158.134 Base-Backbone interact. energy: -1.605 local terms energy: -155.878261 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: -138.600 (S_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: 95 Temperature: 1.200000 Total energy: -667.900712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.900712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.700712 (E_RNA) where: Base-Base interactions energy: -386.886 where: short stacking energy: -147.134 Base-Backbone interact. energy: 1.193 local terms energy: -149.008469 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -660.721630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.721630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.521630 (E_RNA) where: Base-Base interactions energy: -382.243 where: short stacking energy: -140.056 Base-Backbone interact. energy: 2.321 local terms energy: -147.599618 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -661.990818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.990818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.590818 (E_RNA) where: Base-Base interactions energy: -381.315 where: short stacking energy: -146.204 Base-Backbone interact. energy: 0.527 local terms energy: -149.803098 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -569.701306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.701306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.501306 (E_RNA) where: Base-Base interactions energy: -318.504 where: short stacking energy: -137.537 Base-Backbone interact. energy: -0.087 local terms energy: -135.910845 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -782.064990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.064990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.064990 (E_RNA) where: Base-Base interactions energy: -448.152 where: short stacking energy: -169.628 Base-Backbone interact. energy: -1.542 local terms energy: -188.371141 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: -144.000 (S_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: 96 Temperature: 0.950000 Total energy: -778.366693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.366693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.166693 (E_RNA) where: Base-Base interactions energy: -463.025 where: short stacking energy: -173.915 Base-Backbone interact. energy: -0.322 local terms energy: -172.819808 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: -142.200 (S_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: 96 Temperature: 1.000000 Total energy: -729.092365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.092365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.492365 (E_RNA) where: Base-Base interactions energy: -425.745 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.715 local terms energy: -173.033178 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: -129.600 (S_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: 96 Temperature: 1.050000 Total energy: -708.988683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.988683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588683 (E_RNA) where: Base-Base interactions energy: -405.752 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.610 local terms energy: -162.226390 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: -140.400 (S_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: 96 Temperature: 1.100000 Total energy: -713.612798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.612798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.012798 (E_RNA) where: Base-Base interactions energy: -405.645 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.734 local terms energy: -168.634706 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -706.967992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.967992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.767992 (E_RNA) where: Base-Base interactions energy: -410.100 where: short stacking energy: -152.649 Base-Backbone interact. energy: -0.781 local terms energy: -153.887639 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -680.666951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.666951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.466951 (E_RNA) where: Base-Base interactions energy: -390.105 where: short stacking energy: -155.854 Base-Backbone interact. energy: -1.605 local terms energy: -155.757483 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -656.682701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.682701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.082701 (E_RNA) where: Base-Base interactions energy: -372.400 where: short stacking energy: -142.668 Base-Backbone interact. energy: -0.778 local terms energy: -144.905142 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -652.629210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.629210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.629210 (E_RNA) where: Base-Base interactions energy: -382.336 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.404 local terms energy: -134.889096 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: -135.000 (S_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: 96 Temperature: 1.350000 Total energy: -555.191020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.191020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.191020 (E_RNA) where: Base-Base interactions energy: -304.000 where: short stacking energy: -113.002 Base-Backbone interact. energy: -1.032 local terms energy: -133.159581 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -800.444685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.444685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.444685 (E_RNA) where: Base-Base interactions energy: -477.239 where: short stacking energy: -181.709 Base-Backbone interact. energy: -1.031 local terms energy: -178.174583 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -796.220225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.220225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.220225 (E_RNA) where: Base-Base interactions energy: -469.403 where: short stacking energy: -182.011 Base-Backbone interact. energy: -0.574 local terms energy: -182.242645 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: -144.000 (S_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: 97 Temperature: 1.000000 Total energy: -731.887589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.887589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.287589 (E_RNA) where: Base-Base interactions energy: -427.916 where: short stacking energy: -168.663 Base-Backbone interact. energy: -1.632 local terms energy: -172.739945 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -728.854489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.854489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.254489 (E_RNA) where: Base-Base interactions energy: -424.464 where: short stacking energy: -174.341 Base-Backbone interact. energy: -1.274 local terms energy: -164.517123 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -706.483258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.483258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.283258 (E_RNA) where: Base-Base interactions energy: -424.133 where: short stacking energy: -168.181 Base-Backbone interact. energy: 2.027 local terms energy: -151.176652 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -696.229100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.229100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.829100 (E_RNA) where: Base-Base interactions energy: -391.147 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.275 local terms energy: -164.406464 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -684.357259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.357259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.757259 (E_RNA) where: Base-Base interactions energy: -390.420 where: short stacking energy: -149.842 Base-Backbone interact. energy: 0.231 local terms energy: -164.568309 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -641.814342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.814342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.214342 (E_RNA) where: Base-Base interactions energy: -356.851 where: short stacking energy: -139.590 Base-Backbone interact. energy: 0.504 local terms energy: -155.866574 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -632.151850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.151850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.551850 (E_RNA) where: Base-Base interactions energy: -364.151 where: short stacking energy: -149.573 Base-Backbone interact. energy: -1.252 local terms energy: -137.148865 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: -129.600 (S_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: 97 Temperature: 1.350000 Total energy: -593.585370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.585370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.985370 (E_RNA) where: Base-Base interactions energy: -327.510 where: short stacking energy: -130.542 Base-Backbone interact. energy: -1.006 local terms energy: -144.469508 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -803.431264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.431264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.231264 (E_RNA) where: Base-Base interactions energy: -476.179 where: short stacking energy: -177.287 Base-Backbone interact. energy: -0.967 local terms energy: -184.084759 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -790.696367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.696367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.096367 (E_RNA) where: Base-Base interactions energy: -465.066 where: short stacking energy: -173.726 Base-Backbone interact. energy: 0.647 local terms energy: -187.677702 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: -138.600 (S_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: 98 Temperature: 1.000000 Total energy: -735.763787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.763787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.363787 (E_RNA) where: Base-Base interactions energy: -435.473 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.472 local terms energy: -159.419437 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: -140.400 (S_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: 98 Temperature: 1.050000 Total energy: -727.590938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.590938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.990938 (E_RNA) where: Base-Base interactions energy: -421.292 where: short stacking energy: -176.517 Base-Backbone interact. energy: 0.002 local terms energy: -176.701305 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -725.860610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.860610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.860610 (E_RNA) where: Base-Base interactions energy: -424.255 where: short stacking energy: -160.263 Base-Backbone interact. energy: -1.576 local terms energy: -156.030501 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -689.874225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.874225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.074225 (E_RNA) where: Base-Base interactions energy: -402.859 where: short stacking energy: -152.268 Base-Backbone interact. energy: -1.351 local terms energy: -148.864714 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -669.644287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.644287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.844287 (E_RNA) where: Base-Base interactions energy: -391.509 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.947 local terms energy: -140.388564 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -674.098932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.098932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.298932 (E_RNA) where: Base-Base interactions energy: -397.218 where: short stacking energy: -141.843 Base-Backbone interact. energy: 1.490 local terms energy: -141.570540 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: -136.800 (S_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: -618.536299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.536299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.136299 (E_RNA) where: Base-Base interactions energy: -363.080 where: short stacking energy: -144.086 Base-Backbone interact. energy: 0.962 local terms energy: -134.018885 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: -122.400 (S_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: 98 Temperature: 1.350000 Total energy: -575.158313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.158313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.558313 (E_RNA) where: Base-Base interactions energy: -323.715 where: short stacking energy: -119.833 Base-Backbone interact. energy: 0.245 local terms energy: -140.088103 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -794.025791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.025791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.025791 (E_RNA) where: Base-Base interactions energy: -456.612 where: short stacking energy: -171.679 Base-Backbone interact. energy: -1.272 local terms energy: -192.142254 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: -144.000 (S_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: 99 Temperature: 0.950000 Total energy: -787.510751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.510751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.310751 (E_RNA) where: Base-Base interactions energy: -475.677 where: short stacking energy: -180.319 Base-Backbone interact. energy: 0.028 local terms energy: -169.662086 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: -142.200 (S_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: 99 Temperature: 1.000000 Total energy: -715.343560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.343560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.543560 (E_RNA) where: Base-Base interactions energy: -409.953 where: short stacking energy: -151.414 Base-Backbone interact. energy: -1.501 local terms energy: -167.089693 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -740.129948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.129948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.129948 (E_RNA) where: Base-Base interactions energy: -411.685 where: short stacking energy: -160.432 Base-Backbone interact. energy: -1.165 local terms energy: -183.280844 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: -144.000 (S_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: 99 Temperature: 1.100000 Total energy: -703.220108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.220108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.620108 (E_RNA) where: Base-Base interactions energy: -417.329 where: short stacking energy: -158.303 Base-Backbone interact. energy: 1.814 local terms energy: -158.104353 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -699.096511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.096511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.496511 (E_RNA) where: Base-Base interactions energy: -414.115 where: short stacking energy: -160.691 Base-Backbone interact. energy: -1.254 local terms energy: -154.127712 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -663.742365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.742365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.942365 (E_RNA) where: Base-Base interactions energy: -378.566 where: short stacking energy: -146.985 Base-Backbone interact. energy: -1.521 local terms energy: -155.854890 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -661.014286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.014286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.814286 (E_RNA) where: Base-Base interactions energy: -388.349 where: short stacking energy: -143.826 Base-Backbone interact. energy: -0.933 local terms energy: -138.532467 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: -133.200 (S_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: 99 Temperature: 1.300000 Total energy: -625.734791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.734791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.934791 (E_RNA) where: Base-Base interactions energy: -329.532 where: short stacking energy: -131.351 Base-Backbone interact. energy: -0.387 local terms energy: -168.015698 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: -127.800 (S_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: 99 Temperature: 1.350000 Total energy: -590.848576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.848576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.248576 (E_RNA) where: Base-Base interactions energy: -334.182 where: short stacking energy: -129.869 Base-Backbone interact. energy: -0.328 local terms energy: -135.739464 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: -120.600 (S_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: 100 Temperature: 0.900000 Total energy: -799.127757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.127757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.927757 (E_RNA) where: Base-Base interactions energy: -468.586 where: short stacking energy: -171.381 Base-Backbone interact. energy: 0.770 local terms energy: -189.111827 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -795.334208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.334208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.334208 (E_RNA) where: Base-Base interactions energy: -466.030 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.049 local terms energy: -185.254246 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -737.697897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.697897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.097897 (E_RNA) where: Base-Base interactions energy: -431.960 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.448 local terms energy: -166.689391 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -731.946072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.946072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.746072 (E_RNA) where: Base-Base interactions energy: -426.511 where: short stacking energy: -158.185 Base-Backbone interact. energy: 0.833 local terms energy: -164.068403 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: -142.200 (S_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: 100 Temperature: 1.100000 Total energy: -708.169792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.169792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.369792 (E_RNA) where: Base-Base interactions energy: -412.858 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.827 local terms energy: -166.684728 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -699.859730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.859730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.059730 (E_RNA) where: Base-Base interactions energy: -404.272 where: short stacking energy: -155.156 Base-Backbone interact. energy: -1.033 local terms energy: -166.754792 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: -127.800 (S_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: 100 Temperature: 1.200000 Total energy: -669.323412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.323412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.123412 (E_RNA) where: Base-Base interactions energy: -386.622 where: short stacking energy: -147.734 Base-Backbone interact. energy: -0.643 local terms energy: -148.858042 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -663.174078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.174078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.574078 (E_RNA) where: Base-Base interactions energy: -380.901 where: short stacking energy: -140.960 Base-Backbone interact. energy: 1.069 local terms energy: -144.741425 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -624.595932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.595932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.795932 (E_RNA) where: Base-Base interactions energy: -358.292 where: short stacking energy: -133.759 Base-Backbone interact. energy: 1.179 local terms energy: -139.683722 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -584.672160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.672160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.272160 (E_RNA) where: Base-Base interactions energy: -327.077 where: short stacking energy: -133.434 Base-Backbone interact. energy: 1.063 local terms energy: -145.258286 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: -113.400 (S_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: 101 Temperature: 0.900000 Total energy: -798.869511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.869511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.869511 (E_RNA) where: Base-Base interactions energy: -469.661 where: short stacking energy: -175.179 Base-Backbone interact. energy: -2.070 local terms energy: -183.138167 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -792.165918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.165918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.165918 (E_RNA) where: Base-Base interactions energy: -475.860 where: short stacking energy: -183.353 Base-Backbone interact. energy: 1.007 local terms energy: -173.312714 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -728.906265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.906265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.506265 (E_RNA) where: Base-Base interactions energy: -419.432 where: short stacking energy: -154.271 Base-Backbone interact. energy: -1.012 local terms energy: -168.062270 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -733.164636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.164636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.964636 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -157.393 Base-Backbone interact. energy: -1.061 local terms energy: -157.319391 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: -142.200 (S_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: 101 Temperature: 1.100000 Total energy: -722.485770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.485770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.885770 (E_RNA) where: Base-Base interactions energy: -437.207 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.825 local terms energy: -154.853713 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: -129.600 (S_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: -690.983793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.983793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.783793 (E_RNA) where: Base-Base interactions energy: -404.296 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.718 local terms energy: -143.769489 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -697.144619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.144619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.344619 (E_RNA) where: Base-Base interactions energy: -397.802 where: short stacking energy: -147.553 Base-Backbone interact. energy: -1.574 local terms energy: -160.968722 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -643.256371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.256371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.856371 (E_RNA) where: Base-Base interactions energy: -372.496 where: short stacking energy: -141.399 Base-Backbone interact. energy: -1.064 local terms energy: -147.295930 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -652.372238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.372238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.372238 (E_RNA) where: Base-Base interactions energy: -371.519 where: short stacking energy: -146.262 Base-Backbone interact. energy: -2.449 local terms energy: -143.404142 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -551.762220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.762220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.362220 (E_RNA) where: Base-Base interactions energy: -315.780 where: short stacking energy: -114.248 Base-Backbone interact. energy: 3.218 local terms energy: -125.800357 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: -113.400 (S_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: 102 Temperature: 0.900000 Total energy: -786.215293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.215293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.215293 (E_RNA) where: Base-Base interactions energy: -463.097 where: short stacking energy: -164.748 Base-Backbone interact. energy: -1.475 local terms energy: -177.643827 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -787.711328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.711328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.311328 (E_RNA) where: Base-Base interactions energy: -473.525 where: short stacking energy: -176.967 Base-Backbone interact. energy: -0.327 local terms energy: -173.459835 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -718.662331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.662331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.462331 (E_RNA) where: Base-Base interactions energy: -409.909 where: short stacking energy: -151.934 Base-Backbone interact. energy: 0.786 local terms energy: -167.339126 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -723.109137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.109137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.709137 (E_RNA) where: Base-Base interactions energy: -415.181 where: short stacking energy: -164.067 Base-Backbone interact. energy: -1.560 local terms energy: -165.967976 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: -140.400 (S_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: 102 Temperature: 1.100000 Total energy: -727.369090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.369090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.769090 (E_RNA) where: Base-Base interactions energy: -427.971 where: short stacking energy: -171.725 Base-Backbone interact. energy: 0.115 local terms energy: -169.913336 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: -129.600 (S_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: 102 Temperature: 1.150000 Total energy: -699.755345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.755345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.155345 (E_RNA) where: Base-Base interactions energy: -391.600 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.723 local terms energy: -168.833132 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -696.205615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.205615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.605615 (E_RNA) where: Base-Base interactions energy: -402.996 where: short stacking energy: -149.001 Base-Backbone interact. energy: -1.539 local terms energy: -153.070886 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -651.645086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.645086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.845086 (E_RNA) where: Base-Base interactions energy: -374.217 where: short stacking energy: -137.490 Base-Backbone interact. energy: -2.722 local terms energy: -146.905490 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -653.643309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.643309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.643309 (E_RNA) where: Base-Base interactions energy: -381.065 where: short stacking energy: -148.489 Base-Backbone interact. energy: -2.273 local terms energy: -135.305148 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: -135.000 (S_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: 102 Temperature: 1.350000 Total energy: -572.822306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.822306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.222306 (E_RNA) where: Base-Base interactions energy: -315.890 where: short stacking energy: -132.757 Base-Backbone interact. energy: -0.347 local terms energy: -135.985645 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: -120.600 (S_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: 103 Temperature: 0.900000 Total energy: -790.402437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.402437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.202437 (E_RNA) where: Base-Base interactions energy: -466.054 where: short stacking energy: -175.611 Base-Backbone interact. energy: -1.887 local terms energy: -180.261373 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -782.213307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.213307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.213307 (E_RNA) where: Base-Base interactions energy: -461.750 where: short stacking energy: -177.131 Base-Backbone interact. energy: -0.263 local terms energy: -176.200435 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -732.312103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.312103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.112103 (E_RNA) where: Base-Base interactions energy: -424.334 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.509 local terms energy: -165.270039 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -735.551144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.551144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.151144 (E_RNA) where: Base-Base interactions energy: -415.147 where: short stacking energy: -156.177 Base-Backbone interact. energy: -1.847 local terms energy: -178.157547 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: -140.400 (S_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: 103 Temperature: 1.100000 Total energy: -714.019446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.019446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.419446 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.737 local terms energy: -164.457539 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: -129.600 (S_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: 103 Temperature: 1.150000 Total energy: -713.297101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.297101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.697101 (E_RNA) where: Base-Base interactions energy: -413.576 where: short stacking energy: -157.025 Base-Backbone interact. energy: -1.787 local terms energy: -159.333547 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -683.575861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.575861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.575861 (E_RNA) where: Base-Base interactions energy: -393.630 where: short stacking energy: -153.520 Base-Backbone interact. energy: -1.223 local terms energy: -153.722910 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: -135.000 (S_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: 103 Temperature: 1.250000 Total energy: -655.441209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.441209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.041209 (E_RNA) where: Base-Base interactions energy: -380.160 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.938 local terms energy: -151.942545 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -656.001933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.001933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.001933 (E_RNA) where: Base-Base interactions energy: -361.844 where: short stacking energy: -136.356 Base-Backbone interact. energy: -0.082 local terms energy: -159.075409 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: -135.000 (S_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: 103 Temperature: 1.350000 Total energy: -577.575385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.575385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.575385 (E_RNA) where: Base-Base interactions energy: -328.255 where: short stacking energy: -127.642 Base-Backbone interact. energy: 0.053 local terms energy: -132.373486 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: -117.000 (S_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: 104 Temperature: 0.900000 Total energy: -808.151021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.151021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.151021 (E_RNA) where: Base-Base interactions energy: -468.627 where: short stacking energy: -170.947 Base-Backbone interact. energy: -2.902 local terms energy: -192.622491 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -777.189013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.189013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.189013 (E_RNA) where: Base-Base interactions energy: -456.983 where: short stacking energy: -170.849 Base-Backbone interact. energy: -1.586 local terms energy: -174.619730 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -744.578632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.578632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.578632 (E_RNA) where: Base-Base interactions energy: -435.214 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.865 local terms energy: -164.499204 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: -144.000 (S_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: 104 Temperature: 1.050000 Total energy: -710.596567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.596567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.996567 (E_RNA) where: Base-Base interactions energy: -400.169 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.517 local terms energy: -171.310014 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -707.569910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.569910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.169910 (E_RNA) where: Base-Base interactions energy: -414.283 where: short stacking energy: -151.804 Base-Backbone interact. energy: 0.716 local terms energy: -153.602785 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: -140.400 (S_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: 104 Temperature: 1.150000 Total energy: -709.326649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.326649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.726649 (E_RNA) where: Base-Base interactions energy: -398.964 where: short stacking energy: -153.502 Base-Backbone interact. energy: -1.308 local terms energy: -179.454508 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -689.335786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.335786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.935786 (E_RNA) where: Base-Base interactions energy: -396.438 where: short stacking energy: -151.984 Base-Backbone interact. energy: -0.989 local terms energy: -160.508491 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: -131.400 (S_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: 104 Temperature: 1.250000 Total energy: -649.771597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.771597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.571597 (E_RNA) where: Base-Base interactions energy: -385.708 where: short stacking energy: -155.201 Base-Backbone interact. energy: 0.742 local terms energy: -140.605355 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -661.649265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.649265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.849265 (E_RNA) where: Base-Base interactions energy: -393.396 where: short stacking energy: -153.087 Base-Backbone interact. energy: -1.835 local terms energy: -129.618226 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: -136.800 (S_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: 104 Temperature: 1.350000 Total energy: -568.419530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.419530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.019530 (E_RNA) where: Base-Base interactions energy: -318.095 where: short stacking energy: -127.756 Base-Backbone interact. energy: -1.582 local terms energy: -126.342929 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: -122.400 (S_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: 105 Temperature: 0.900000 Total energy: -792.392771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.392771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.392771 (E_RNA) where: Base-Base interactions energy: -477.928 where: short stacking energy: -178.778 Base-Backbone interact. energy: -0.914 local terms energy: -169.550393 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -777.926327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.926327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.926327 (E_RNA) where: Base-Base interactions energy: -453.472 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.432 local terms energy: -180.021715 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: -144.000 (S_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: 105 Temperature: 1.000000 Total energy: -738.451926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.451926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.451926 (E_RNA) where: Base-Base interactions energy: -422.212 where: short stacking energy: -154.010 Base-Backbone interact. energy: 0.428 local terms energy: -172.667878 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -720.082651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.082651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.682651 (E_RNA) where: Base-Base interactions energy: -417.801 where: short stacking energy: -165.347 Base-Backbone interact. energy: 0.514 local terms energy: -162.395291 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -712.353631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.353631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.953631 (E_RNA) where: Base-Base interactions energy: -405.243 where: short stacking energy: -154.834 Base-Backbone interact. energy: 0.874 local terms energy: -167.584961 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -697.723175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.723175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.323175 (E_RNA) where: Base-Base interactions energy: -401.662 where: short stacking energy: -160.552 Base-Backbone interact. energy: -0.896 local terms energy: -163.764988 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: -131.400 (S_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: 105 Temperature: 1.200000 Total energy: -689.074051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.074051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.274051 (E_RNA) where: Base-Base interactions energy: -407.096 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.025 local terms energy: -154.153208 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: -127.800 (S_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: 105 Temperature: 1.250000 Total energy: -628.210638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.210638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.810638 (E_RNA) where: Base-Base interactions energy: -362.187 where: short stacking energy: -141.691 Base-Backbone interact. energy: 2.400 local terms energy: -146.023071 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -656.947608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.947608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.147608 (E_RNA) where: Base-Base interactions energy: -371.397 where: short stacking energy: -153.504 Base-Backbone interact. energy: 0.551 local terms energy: -149.301527 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: -136.800 (S_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: 105 Temperature: 1.350000 Total energy: -594.451877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.451877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.451877 (E_RNA) where: Base-Base interactions energy: -351.928 where: short stacking energy: -148.949 Base-Backbone interact. energy: -0.829 local terms energy: -124.695074 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: -117.000 (S_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: 106 Temperature: 0.900000 Total energy: -784.642626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.642626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.642626 (E_RNA) where: Base-Base interactions energy: -468.050 where: short stacking energy: -171.880 Base-Backbone interact. energy: -1.120 local terms energy: -171.472758 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -783.812347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.812347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.812347 (E_RNA) where: Base-Base interactions energy: -465.763 where: short stacking energy: -180.556 Base-Backbone interact. energy: -0.260 local terms energy: -173.788818 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: -144.000 (S_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: -756.015777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.015777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.015777 (E_RNA) where: Base-Base interactions energy: -434.876 where: short stacking energy: -170.504 Base-Backbone interact. energy: -0.617 local terms energy: -176.522608 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: -144.000 (S_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: 106 Temperature: 1.050000 Total energy: -749.569282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.569282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.369282 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -185.319 Base-Backbone interact. energy: 0.790 local terms energy: -173.988803 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -699.669463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.669463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.669463 (E_RNA) where: Base-Base interactions energy: -401.657 where: short stacking energy: -158.298 Base-Backbone interact. energy: -1.113 local terms energy: -152.899470 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -722.711044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.711044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.311044 (E_RNA) where: Base-Base interactions energy: -407.535 where: short stacking energy: -147.908 Base-Backbone interact. energy: -0.743 local terms energy: -174.032758 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: -140.400 (S_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: 106 Temperature: 1.200000 Total energy: -682.977692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.977692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.377692 (E_RNA) where: Base-Base interactions energy: -393.532 where: short stacking energy: -141.783 Base-Backbone interact. energy: 0.367 local terms energy: -160.213089 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: -129.600 (S_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: 106 Temperature: 1.250000 Total energy: -633.763364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.763364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.163364 (E_RNA) where: Base-Base interactions energy: -363.885 where: short stacking energy: -144.884 Base-Backbone interact. energy: 1.631 local terms energy: -150.908511 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -684.086415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.086415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.486415 (E_RNA) where: Base-Base interactions energy: -399.032 where: short stacking energy: -171.848 Base-Backbone interact. energy: 0.588 local terms energy: -156.042500 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: -129.600 (S_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: 106 Temperature: 1.350000 Total energy: -588.993531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.993531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.393531 (E_RNA) where: Base-Base interactions energy: -344.397 where: short stacking energy: -132.218 Base-Backbone interact. energy: -0.679 local terms energy: -123.317674 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -29.091 Dist. restrs. and SS energy: -120.600 (S_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: 107 Temperature: 0.900000 Total energy: -803.378093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.378093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.378093 (E_RNA) where: Base-Base interactions energy: -476.225 where: short stacking energy: -176.439 Base-Backbone interact. energy: -1.415 local terms energy: -181.737531 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -784.093694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.093694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.893694 (E_RNA) where: Base-Base interactions energy: -453.797 where: short stacking energy: -172.034 Base-Backbone interact. energy: -1.188 local terms energy: -186.908528 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -752.562850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.562850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.562850 (E_RNA) where: Base-Base interactions energy: -435.744 where: short stacking energy: -169.625 Base-Backbone interact. energy: 0.908 local terms energy: -173.726483 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: -144.000 (S_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: 107 Temperature: 1.050000 Total energy: -734.759776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.759776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.359776 (E_RNA) where: Base-Base interactions energy: -422.584 where: short stacking energy: -169.529 Base-Backbone interact. energy: -1.483 local terms energy: -170.292409 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -727.161859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.161859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.161859 (E_RNA) where: Base-Base interactions energy: -422.796 where: short stacking energy: -170.921 Base-Backbone interact. energy: 1.290 local terms energy: -161.655364 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: -144.000 (S_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: 107 Temperature: 1.150000 Total energy: -706.839809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.839809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.639809 (E_RNA) where: Base-Base interactions energy: -404.892 where: short stacking energy: -151.747 Base-Backbone interact. energy: -0.372 local terms energy: -159.374970 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: -142.200 (S_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: 107 Temperature: 1.200000 Total energy: -678.405000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.405000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.805000 (E_RNA) where: Base-Base interactions energy: -389.215 where: short stacking energy: -153.820 Base-Backbone interact. energy: 1.036 local terms energy: -160.626122 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -687.467402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.467402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.467402 (E_RNA) where: Base-Base interactions energy: -394.869 where: short stacking energy: -146.170 Base-Backbone interact. energy: -0.790 local terms energy: -156.808187 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: -135.000 (S_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: 107 Temperature: 1.300000 Total energy: -638.605522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.605522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.805522 (E_RNA) where: Base-Base interactions energy: -371.943 where: short stacking energy: -150.217 Base-Backbone interact. energy: -1.405 local terms energy: -137.457238 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: -127.800 (S_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: 107 Temperature: 1.350000 Total energy: -590.176003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.176003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.376003 (E_RNA) where: Base-Base interactions energy: -334.715 where: short stacking energy: -127.197 Base-Backbone interact. energy: 1.675 local terms energy: -129.335903 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: -127.800 (S_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: 108 Temperature: 0.900000 Total energy: -787.928379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.928379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.928379 (E_RNA) where: Base-Base interactions energy: -466.173 where: short stacking energy: -174.386 Base-Backbone interact. energy: -1.966 local terms energy: -175.789267 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -781.208097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.208097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.208097 (E_RNA) where: Base-Base interactions energy: -454.139 where: short stacking energy: -179.474 Base-Backbone interact. energy: -1.693 local terms energy: -181.376128 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -745.452141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.452141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.452141 (E_RNA) where: Base-Base interactions energy: -440.941 where: short stacking energy: -184.626 Base-Backbone interact. energy: -0.238 local terms energy: -169.273700 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -734.305402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.305402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.305402 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.144 local terms energy: -170.118604 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: -144.000 (S_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: 108 Temperature: 1.100000 Total energy: -714.193503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.193503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.593503 (E_RNA) where: Base-Base interactions energy: -415.680 where: short stacking energy: -156.876 Base-Backbone interact. energy: 0.283 local terms energy: -160.196750 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -718.267428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.267428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.267428 (E_RNA) where: Base-Base interactions energy: -408.004 where: short stacking energy: -165.164 Base-Backbone interact. energy: 1.638 local terms energy: -167.902020 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: -144.000 (S_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: 108 Temperature: 1.200000 Total energy: -687.797986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.797986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.797986 (E_RNA) where: Base-Base interactions energy: -383.386 where: short stacking energy: -152.917 Base-Backbone interact. energy: -1.006 local terms energy: -168.405724 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: -135.000 (S_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: 108 Temperature: 1.250000 Total energy: -695.999907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.999907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.399907 (E_RNA) where: Base-Base interactions energy: -399.627 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.667 local terms energy: -166.105978 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: -129.600 (S_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: 108 Temperature: 1.300000 Total energy: -621.252650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.252650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.252650 (E_RNA) where: Base-Base interactions energy: -339.514 where: short stacking energy: -133.055 Base-Backbone interact. energy: -0.216 local terms energy: -155.522963 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: -126.000 (S_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: -646.498492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.498492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.898492 (E_RNA) where: Base-Base interactions energy: -371.168 where: short stacking energy: -142.725 Base-Backbone interact. energy: -1.422 local terms energy: -153.308404 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: -120.600 (S_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: 109 Temperature: 0.900000 Total energy: -808.095067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.095067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.095067 (E_RNA) where: Base-Base interactions energy: -473.641 where: short stacking energy: -175.693 Base-Backbone interact. energy: -0.463 local terms energy: -189.991298 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -771.029078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.029078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.029078 (E_RNA) where: Base-Base interactions energy: -449.143 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.999 local terms energy: -176.886991 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -750.663085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.663085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.663085 (E_RNA) where: Base-Base interactions energy: -432.301 where: short stacking energy: -169.933 Base-Backbone interact. energy: 0.687 local terms energy: -175.049148 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: -144.000 (S_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: 109 Temperature: 1.050000 Total energy: -720.849715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.849715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.249715 (E_RNA) where: Base-Base interactions energy: -415.983 where: short stacking energy: -155.853 Base-Backbone interact. energy: 0.049 local terms energy: -166.315418 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -721.472974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.472974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.272974 (E_RNA) where: Base-Base interactions energy: -413.220 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.574 local terms energy: -174.479805 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: -133.200 (S_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: 109 Temperature: 1.150000 Total energy: -708.611861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.611861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.811861 (E_RNA) where: Base-Base interactions energy: -418.682 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.372 local terms energy: -152.757883 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -688.987091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.987091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.587091 (E_RNA) where: Base-Base interactions energy: -391.231 where: short stacking energy: -153.126 Base-Backbone interact. energy: -0.326 local terms energy: -157.030064 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: -140.400 (S_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: 109 Temperature: 1.250000 Total energy: -666.716667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.716667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.116667 (E_RNA) where: Base-Base interactions energy: -375.194 where: short stacking energy: -147.386 Base-Backbone interact. energy: -0.618 local terms energy: -161.304853 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: -129.600 (S_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: 109 Temperature: 1.300000 Total energy: -630.045347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.045347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.245347 (E_RNA) where: Base-Base interactions energy: -359.163 where: short stacking energy: -158.401 Base-Backbone interact. energy: 5.299 local terms energy: -157.381001 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: -118.800 (S_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: -628.081635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.081635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.881635 (E_RNA) where: Base-Base interactions energy: -351.744 where: short stacking energy: -128.980 Base-Backbone interact. energy: 1.035 local terms energy: -153.172286 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: -124.200 (S_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: 110 Temperature: 0.900000 Total energy: -800.643852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.643852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.643852 (E_RNA) where: Base-Base interactions energy: -470.033 where: short stacking energy: -173.700 Base-Backbone interact. energy: -0.831 local terms energy: -185.780390 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -777.413919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.413919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.013919 (E_RNA) where: Base-Base interactions energy: -461.988 where: short stacking energy: -167.140 Base-Backbone interact. energy: 0.667 local terms energy: -175.692913 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -747.456474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.456474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.256474 (E_RNA) where: Base-Base interactions energy: -434.655 where: short stacking energy: -181.626 Base-Backbone interact. energy: -1.024 local terms energy: -169.576789 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: -142.200 (S_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: 110 Temperature: 1.050000 Total energy: -728.865454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.865454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.465454 (E_RNA) where: Base-Base interactions energy: -412.585 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.328 local terms energy: -175.551788 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -710.482794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.482794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.282794 (E_RNA) where: Base-Base interactions energy: -394.796 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.356 local terms energy: -182.130413 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: -133.200 (S_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: 110 Temperature: 1.150000 Total energy: -718.364181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.364181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.564181 (E_RNA) where: Base-Base interactions energy: -421.052 where: short stacking energy: -162.891 Base-Backbone interact. energy: 0.503 local terms energy: -161.015435 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: -136.800 (S_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: 110 Temperature: 1.200000 Total energy: -666.772327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.772327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.372327 (E_RNA) where: Base-Base interactions energy: -384.361 where: short stacking energy: -149.453 Base-Backbone interact. energy: 0.571 local terms energy: -151.581673 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -669.061470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.061470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.861470 (E_RNA) where: Base-Base interactions energy: -379.617 where: short stacking energy: -147.430 Base-Backbone interact. energy: 1.120 local terms energy: -148.364743 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -626.700720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.700720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.900720 (E_RNA) where: Base-Base interactions energy: -335.297 where: short stacking energy: -130.262 Base-Backbone interact. energy: -1.189 local terms energy: -162.414877 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -624.409197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.409197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.009197 (E_RNA) where: Base-Base interactions energy: -344.235 where: short stacking energy: -121.840 Base-Backbone interact. energy: 0.401 local terms energy: -158.174971 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: -122.400 (S_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: 111 Temperature: 0.900000 Total energy: -794.349848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.349848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.749848 (E_RNA) where: Base-Base interactions energy: -480.038 where: short stacking energy: -172.440 Base-Backbone interact. energy: 0.376 local terms energy: -176.086943 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -770.450418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.450418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.450418 (E_RNA) where: Base-Base interactions energy: -451.398 where: short stacking energy: -172.315 Base-Backbone interact. energy: 2.160 local terms energy: -177.212401 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -755.579551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.579551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.579551 (E_RNA) where: Base-Base interactions energy: -433.834 where: short stacking energy: -182.366 Base-Backbone interact. energy: 0.227 local terms energy: -177.972667 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -727.515352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.515352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.315352 (E_RNA) where: Base-Base interactions energy: -427.777 where: short stacking energy: -168.797 Base-Backbone interact. energy: -1.013 local terms energy: -156.525106 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: -142.200 (S_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: 111 Temperature: 1.100000 Total energy: -695.186376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.186376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.586376 (E_RNA) where: Base-Base interactions energy: -399.711 where: short stacking energy: -144.081 Base-Backbone interact. energy: -0.855 local terms energy: -156.020149 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: -138.600 (S_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: 111 Temperature: 1.150000 Total energy: -719.038714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.038714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.038714 (E_RNA) where: Base-Base interactions energy: -426.252 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.677 local terms energy: -157.109567 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: -135.000 (S_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: -678.788126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.788126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.788126 (E_RNA) where: Base-Base interactions energy: -404.445 where: short stacking energy: -154.030 Base-Backbone interact. energy: -0.978 local terms energy: -147.365140 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -671.282351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.282351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.282351 (E_RNA) where: Base-Base interactions energy: -388.478 where: short stacking energy: -142.372 Base-Backbone interact. energy: -0.734 local terms energy: -147.070268 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: -135.000 (S_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: 111 Temperature: 1.300000 Total energy: -614.444976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.444976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.044976 (E_RNA) where: Base-Base interactions energy: -352.298 where: short stacking energy: -147.807 Base-Backbone interact. energy: -0.954 local terms energy: -138.793129 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -618.692601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.692601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.892601 (E_RNA) where: Base-Base interactions energy: -345.369 where: short stacking energy: -114.293 Base-Backbone interact. energy: -0.632 local terms energy: -135.891440 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -801.237796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.237796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.437796 (E_RNA) where: Base-Base interactions energy: -473.741 where: short stacking energy: -170.332 Base-Backbone interact. energy: 0.281 local terms energy: -190.978192 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: -136.800 (S_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: -772.215616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.215616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.215616 (E_RNA) where: Base-Base interactions energy: -459.504 where: short stacking energy: -166.339 Base-Backbone interact. energy: -2.534 local terms energy: -166.178020 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: -144.000 (S_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: -744.549450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.549450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.549450 (E_RNA) where: Base-Base interactions energy: -416.482 where: short stacking energy: -175.097 Base-Backbone interact. energy: -1.079 local terms energy: -182.989032 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -737.386369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.386369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.986369 (E_RNA) where: Base-Base interactions energy: -415.388 where: short stacking energy: -170.005 Base-Backbone interact. energy: -1.101 local terms energy: -180.497609 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: -140.400 (S_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: 112 Temperature: 1.100000 Total energy: -736.600750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.600750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.800750 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.643 local terms energy: -169.532948 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: -136.800 (S_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: 112 Temperature: 1.150000 Total energy: -699.100198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.100198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.900198 (E_RNA) where: Base-Base interactions energy: -398.577 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.975 local terms energy: -166.347866 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -697.986637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.986637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.786637 (E_RNA) where: Base-Base interactions energy: -409.066 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.788 local terms energy: -145.933375 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: -142.200 (S_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: 112 Temperature: 1.250000 Total energy: -656.406876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.406876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.406876 (E_RNA) where: Base-Base interactions energy: -385.737 where: short stacking energy: -146.426 Base-Backbone interact. energy: -0.753 local terms energy: -134.916769 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -642.432597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.432597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.832597 (E_RNA) where: Base-Base interactions energy: -370.496 where: short stacking energy: -110.575 Base-Backbone interact. energy: 1.293 local terms energy: -134.629912 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: -138.600 (S_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: 112 Temperature: 1.350000 Total energy: -604.347506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.347506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.947506 (E_RNA) where: Base-Base interactions energy: -344.078 where: short stacking energy: -147.678 Base-Backbone interact. energy: -1.185 local terms energy: -136.685099 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -810.479935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.479935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.079935 (E_RNA) where: Base-Base interactions energy: -486.597 where: short stacking energy: -183.789 Base-Backbone interact. energy: -0.225 local terms energy: -183.257911 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -756.438130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.438130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.238130 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.804 local terms energy: -172.677032 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: -142.200 (S_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: 113 Temperature: 1.000000 Total energy: -770.471134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.471134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.271134 (E_RNA) where: Base-Base interactions energy: -453.584 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.297 local terms energy: -174.390135 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -736.511197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.511197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.111197 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -168.669 Base-Backbone interact. energy: 0.008 local terms energy: -167.631501 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: -140.400 (S_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: 113 Temperature: 1.100000 Total energy: -722.621275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.621275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.421275 (E_RNA) where: Base-Base interactions energy: -424.223 where: short stacking energy: -174.795 Base-Backbone interact. energy: 1.023 local terms energy: -166.221705 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -708.715101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.715101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.515101 (E_RNA) where: Base-Base interactions energy: -403.167 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.917 local terms energy: -162.430835 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: -142.200 (S_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: 113 Temperature: 1.200000 Total energy: -683.022728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.022728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.822728 (E_RNA) where: Base-Base interactions energy: -393.736 where: short stacking energy: -153.460 Base-Backbone interact. energy: -0.595 local terms energy: -155.491714 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: -133.200 (S_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: 113 Temperature: 1.250000 Total energy: -672.391322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.391322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.791322 (E_RNA) where: Base-Base interactions energy: -382.857 where: short stacking energy: -153.976 Base-Backbone interact. energy: 0.250 local terms energy: -160.184085 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -665.891390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.891390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.491390 (E_RNA) where: Base-Base interactions energy: -377.975 where: short stacking energy: -152.161 Base-Backbone interact. energy: 4.569 local terms energy: -161.085122 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: -131.400 (S_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: 113 Temperature: 1.350000 Total energy: -616.022237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.022237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.822237 (E_RNA) where: Base-Base interactions energy: -351.907 where: short stacking energy: -137.496 Base-Backbone interact. energy: 3.334 local terms energy: -143.249036 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -792.325839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.325839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.325839 (E_RNA) where: Base-Base interactions energy: -464.489 where: short stacking energy: -165.591 Base-Backbone interact. energy: -1.522 local terms energy: -182.314600 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -773.219164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.219164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.819164 (E_RNA) where: Base-Base interactions energy: -445.894 where: short stacking energy: -174.681 Base-Backbone interact. energy: -1.002 local terms energy: -185.923251 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -742.228633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.228633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.228633 (E_RNA) where: Base-Base interactions energy: -433.909 where: short stacking energy: -163.022 Base-Backbone interact. energy: -1.603 local terms energy: -162.716439 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -749.108206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.108206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.108206 (E_RNA) where: Base-Base interactions energy: -442.339 where: short stacking energy: -163.175 Base-Backbone interact. energy: 0.287 local terms energy: -163.057094 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: -144.000 (S_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: 114 Temperature: 1.100000 Total energy: -709.212389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.212389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.012389 (E_RNA) where: Base-Base interactions energy: -408.774 where: short stacking energy: -170.782 Base-Backbone interact. energy: -2.211 local terms energy: -165.027760 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -717.303729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.303729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.303729 (E_RNA) where: Base-Base interactions energy: -402.558 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.701 local terms energy: -170.045175 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: -144.000 (S_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: -690.171482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.171482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.971482 (E_RNA) where: Base-Base interactions energy: -388.944 where: short stacking energy: -152.454 Base-Backbone interact. energy: -0.767 local terms energy: -158.261287 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -661.734473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.734473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.134473 (E_RNA) where: Base-Base interactions energy: -379.552 where: short stacking energy: -145.936 Base-Backbone interact. energy: 1.301 local terms energy: -153.883736 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: -129.600 (S_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: 114 Temperature: 1.300000 Total energy: -659.996500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.996500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.596500 (E_RNA) where: Base-Base interactions energy: -365.638 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.503 local terms energy: -153.455234 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: -140.400 (S_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: 114 Temperature: 1.350000 Total energy: -616.414371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.414371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.614371 (E_RNA) where: Base-Base interactions energy: -347.570 where: short stacking energy: -140.116 Base-Backbone interact. energy: 0.361 local terms energy: -141.405240 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -791.176984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.176984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.176984 (E_RNA) where: Base-Base interactions energy: -459.041 where: short stacking energy: -164.714 Base-Backbone interact. energy: -1.479 local terms energy: -186.657035 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: -144.000 (S_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: 115 Temperature: 0.950000 Total energy: -758.366141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.366141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.166141 (E_RNA) where: Base-Base interactions energy: -436.885 where: short stacking energy: -151.759 Base-Backbone interact. energy: -2.956 local terms energy: -176.324532 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -740.497523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.497523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.497523 (E_RNA) where: Base-Base interactions energy: -423.168 where: short stacking energy: -145.426 Base-Backbone interact. energy: -1.865 local terms energy: -171.464290 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: -144.000 (S_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: 115 Temperature: 1.050000 Total energy: -728.069639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.069639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.669639 (E_RNA) where: Base-Base interactions energy: -418.616 where: short stacking energy: -151.916 Base-Backbone interact. energy: -2.005 local terms energy: -167.049265 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -726.117560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.117560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.917560 (E_RNA) where: Base-Base interactions energy: -434.396 where: short stacking energy: -160.791 Base-Backbone interact. energy: -1.601 local terms energy: -147.920672 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: -142.200 (S_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: -694.075647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.075647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.875647 (E_RNA) where: Base-Base interactions energy: -405.879 where: short stacking energy: -146.892 Base-Backbone interact. energy: -1.062 local terms energy: -144.934409 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -700.545541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.545541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.945541 (E_RNA) where: Base-Base interactions energy: -396.669 where: short stacking energy: -154.747 Base-Backbone interact. energy: 0.370 local terms energy: -165.647035 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -673.858132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.858132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.858132 (E_RNA) where: Base-Base interactions energy: -393.109 where: short stacking energy: -148.276 Base-Backbone interact. energy: -0.917 local terms energy: -144.832649 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: -135.000 (S_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: -619.029581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.029581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.029581 (E_RNA) where: Base-Base interactions energy: -355.028 where: short stacking energy: -144.319 Base-Backbone interact. energy: -1.202 local terms energy: -136.799725 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: -126.000 (S_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: 115 Temperature: 1.350000 Total energy: -596.591655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.591655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.391655 (E_RNA) where: Base-Base interactions energy: -337.679 where: short stacking energy: -137.280 Base-Backbone interact. energy: -0.204 local terms energy: -134.509338 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -791.533794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.533794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.133794 (E_RNA) where: Base-Base interactions energy: -463.379 where: short stacking energy: -168.800 Base-Backbone interact. energy: -1.974 local terms energy: -185.781015 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: -140.400 (S_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: 116 Temperature: 0.950000 Total energy: -776.313424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.313424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.113424 (E_RNA) where: Base-Base interactions energy: -464.497 where: short stacking energy: -164.746 Base-Backbone interact. energy: -2.839 local terms energy: -166.777433 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -752.713899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.713899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.313899 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -170.759 Base-Backbone interact. energy: -0.947 local terms energy: -176.752989 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: -140.400 (S_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: 116 Temperature: 1.050000 Total energy: -738.969950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.969950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.769950 (E_RNA) where: Base-Base interactions energy: -426.734 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.464 local terms energy: -169.572056 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: -142.200 (S_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: -715.990633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.990633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.390633 (E_RNA) where: Base-Base interactions energy: -427.542 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.654 local terms energy: -149.194150 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: -138.600 (S_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: 116 Temperature: 1.150000 Total energy: -708.709280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.709280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.709280 (E_RNA) where: Base-Base interactions energy: -407.565 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.867 local terms energy: -165.277597 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -706.913441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.913441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.313441 (E_RNA) where: Base-Base interactions energy: -404.570 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.218 local terms energy: -163.525596 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -667.908177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.908177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.308177 (E_RNA) where: Base-Base interactions energy: -372.502 where: short stacking energy: -144.323 Base-Backbone interact. energy: -0.384 local terms energy: -156.422267 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: -138.600 (S_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: 116 Temperature: 1.300000 Total energy: -597.206646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.206646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.806646 (E_RNA) where: Base-Base interactions energy: -328.109 where: short stacking energy: -129.271 Base-Backbone interact. energy: -0.429 local terms energy: -155.268823 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: -113.400 (S_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: -616.840942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.840942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.240942 (E_RNA) where: Base-Base interactions energy: -330.233 where: short stacking energy: -128.641 Base-Backbone interact. energy: -2.065 local terms energy: -154.943142 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -787.838444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.838444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.638444 (E_RNA) where: Base-Base interactions energy: -461.602 where: short stacking energy: -162.792 Base-Backbone interact. energy: -2.206 local terms energy: -181.830092 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: -142.200 (S_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: 117 Temperature: 0.950000 Total energy: -774.382403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.382403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.182403 (E_RNA) where: Base-Base interactions energy: -454.051 where: short stacking energy: -172.559 Base-Backbone interact. energy: 0.023 local terms energy: -178.154229 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -752.490729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.490729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.490729 (E_RNA) where: Base-Base interactions energy: -428.980 where: short stacking energy: -168.482 Base-Backbone interact. energy: 0.321 local terms energy: -179.831799 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: -144.000 (S_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: -729.292766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.292766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.492766 (E_RNA) where: Base-Base interactions energy: -434.622 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.635 local terms energy: -157.235703 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: -136.800 (S_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: 117 Temperature: 1.100000 Total energy: -734.120841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.120841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.920841 (E_RNA) where: Base-Base interactions energy: -431.234 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.863 local terms energy: -159.823417 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -718.054176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.054176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.854176 (E_RNA) where: Base-Base interactions energy: -414.153 where: short stacking energy: -151.612 Base-Backbone interact. energy: -0.056 local terms energy: -161.645952 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: -142.200 (S_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: 117 Temperature: 1.200000 Total energy: -695.266968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.266968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.466968 (E_RNA) where: Base-Base interactions energy: -403.172 where: short stacking energy: -163.155 Base-Backbone interact. energy: 2.566 local terms energy: -157.860723 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -680.408723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.408723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.008723 (E_RNA) where: Base-Base interactions energy: -394.085 where: short stacking energy: -137.415 Base-Backbone interact. energy: 0.176 local terms energy: -155.099600 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: -131.400 (S_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: 117 Temperature: 1.300000 Total energy: -657.618492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.618492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.818492 (E_RNA) where: Base-Base interactions energy: -374.688 where: short stacking energy: -152.531 Base-Backbone interact. energy: -1.188 local terms energy: -153.942449 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: -127.800 (S_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: -620.536468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.536468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.336468 (E_RNA) where: Base-Base interactions energy: -340.063 where: short stacking energy: -131.348 Base-Backbone interact. energy: 0.640 local terms energy: -156.913483 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -791.611273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.611273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.411273 (E_RNA) where: Base-Base interactions energy: -463.581 where: short stacking energy: -172.028 Base-Backbone interact. energy: -3.490 local terms energy: -182.340392 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -766.424989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.424989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.024989 (E_RNA) where: Base-Base interactions energy: -449.767 where: short stacking energy: -166.047 Base-Backbone interact. energy: -1.729 local terms energy: -174.528721 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -747.391082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.391082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.391082 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.521 local terms energy: -180.730229 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -713.750562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.750562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.550562 (E_RNA) where: Base-Base interactions energy: -407.866 where: short stacking energy: -145.678 Base-Backbone interact. energy: -0.766 local terms energy: -162.919067 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -719.670503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.670503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.670503 (E_RNA) where: Base-Base interactions energy: -426.899 where: short stacking energy: -148.986 Base-Backbone interact. energy: -1.491 local terms energy: -147.280601 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: -144.000 (S_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: 118 Temperature: 1.150000 Total energy: -702.147590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.147590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.947590 (E_RNA) where: Base-Base interactions energy: -417.155 where: short stacking energy: -149.644 Base-Backbone interact. energy: -1.094 local terms energy: -141.698413 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: -142.200 (S_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: 118 Temperature: 1.200000 Total energy: -679.368197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.368197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.568197 (E_RNA) where: Base-Base interactions energy: -380.605 where: short stacking energy: -140.951 Base-Backbone interact. energy: -2.882 local terms energy: -159.081299 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: -136.800 (S_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: 118 Temperature: 1.250000 Total energy: -663.680264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.680264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.680264 (E_RNA) where: Base-Base interactions energy: -392.575 where: short stacking energy: -151.514 Base-Backbone interact. energy: -1.042 local terms energy: -144.062998 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: -126.000 (S_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: -637.594888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.594888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.794888 (E_RNA) where: Base-Base interactions energy: -362.914 where: short stacking energy: -146.330 Base-Backbone interact. energy: -1.153 local terms energy: -145.728094 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: -127.800 (S_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: 118 Temperature: 1.350000 Total energy: -614.912018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.912018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.712018 (E_RNA) where: Base-Base interactions energy: -353.474 where: short stacking energy: -144.528 Base-Backbone interact. energy: 3.830 local terms energy: -141.068114 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -784.893866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.893866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.293866 (E_RNA) where: Base-Base interactions energy: -453.419 where: short stacking energy: -180.835 Base-Backbone interact. energy: -0.184 local terms energy: -192.691339 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -786.443126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.443126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.443126 (E_RNA) where: Base-Base interactions energy: -460.991 where: short stacking energy: -168.497 Base-Backbone interact. energy: -1.377 local terms energy: -180.075601 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -735.338242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.338242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.338242 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -164.017 Base-Backbone interact. energy: 0.181 local terms energy: -168.740317 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -743.937123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.937123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.937123 (E_RNA) where: Base-Base interactions energy: -432.896 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.156 local terms energy: -166.885021 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -718.818084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.818084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.618084 (E_RNA) where: Base-Base interactions energy: -415.803 where: short stacking energy: -156.356 Base-Backbone interact. energy: -1.797 local terms energy: -159.019035 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -711.153198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.153198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.153198 (E_RNA) where: Base-Base interactions energy: -409.387 where: short stacking energy: -158.682 Base-Backbone interact. energy: 0.857 local terms energy: -158.623204 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -699.810035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.810035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.010035 (E_RNA) where: Base-Base interactions energy: -410.420 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.272 local terms energy: -152.318355 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: -136.800 (S_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: -655.545771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.545771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.545771 (E_RNA) where: Base-Base interactions energy: -370.603 where: short stacking energy: -144.714 Base-Backbone interact. energy: -4.626 local terms energy: -154.316464 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -667.958324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.958324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.958324 (E_RNA) where: Base-Base interactions energy: -375.073 where: short stacking energy: -145.006 Base-Backbone interact. energy: -1.525 local terms energy: -156.360551 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: -135.000 (S_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: 119 Temperature: 1.350000 Total energy: -598.866241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.866241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.266241 (E_RNA) where: Base-Base interactions energy: -342.290 where: short stacking energy: -136.821 Base-Backbone interact. energy: 2.196 local terms energy: -129.172460 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -770.463831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.463831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.463831 (E_RNA) where: Base-Base interactions energy: -444.870 where: short stacking energy: -157.504 Base-Backbone interact. energy: -0.768 local terms energy: -180.825803 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -764.269737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.269737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.869737 (E_RNA) where: Base-Base interactions energy: -449.429 where: short stacking energy: -176.351 Base-Backbone interact. energy: -1.024 local terms energy: -173.416187 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -740.433789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.433789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.233789 (E_RNA) where: Base-Base interactions energy: -434.072 where: short stacking energy: -173.224 Base-Backbone interact. energy: 1.221 local terms energy: -165.382670 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: -142.200 (S_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: 120 Temperature: 1.050000 Total energy: -726.053591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.053591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853591 (E_RNA) where: Base-Base interactions energy: -412.002 where: short stacking energy: -161.104 Base-Backbone interact. energy: -1.161 local terms energy: -170.690482 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: -142.200 (S_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: 120 Temperature: 1.100000 Total energy: -709.364620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.364620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.364620 (E_RNA) where: Base-Base interactions energy: -406.234 where: short stacking energy: -157.518 Base-Backbone interact. energy: 0.438 local terms energy: -159.568983 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -722.614918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.614918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.614918 (E_RNA) where: Base-Base interactions energy: -425.414 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.890 local terms energy: -152.310935 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: -144.000 (S_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: 120 Temperature: 1.200000 Total energy: -700.861062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.861062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.461062 (E_RNA) where: Base-Base interactions energy: -406.027 where: short stacking energy: -156.564 Base-Backbone interact. energy: -0.520 local terms energy: -153.914021 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: -140.400 (S_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: -661.137787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.137787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.937787 (E_RNA) where: Base-Base interactions energy: -396.079 where: short stacking energy: -149.960 Base-Backbone interact. energy: -2.761 local terms energy: -138.098539 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -670.732332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.732332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.532332 (E_RNA) where: Base-Base interactions energy: -391.330 where: short stacking energy: -148.415 Base-Backbone interact. energy: -0.665 local terms energy: -145.537374 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: -133.200 (S_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: 120 Temperature: 1.350000 Total energy: -603.485300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.485300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.485300 (E_RNA) where: Base-Base interactions energy: -346.073 where: short stacking energy: -136.743 Base-Backbone interact. energy: 2.129 local terms energy: -142.541590 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -785.554098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.554098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.354098 (E_RNA) where: Base-Base interactions energy: -473.837 where: short stacking energy: -181.655 Base-Backbone interact. energy: -1.400 local terms energy: -168.117339 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -753.122826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.122826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.722826 (E_RNA) where: Base-Base interactions energy: -443.546 where: short stacking energy: -185.024 Base-Backbone interact. energy: -0.758 local terms energy: -168.418762 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -755.401865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.401865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.201865 (E_RNA) where: Base-Base interactions energy: -435.325 where: short stacking energy: -164.419 Base-Backbone interact. energy: -1.606 local terms energy: -176.270273 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: -142.200 (S_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: 121 Temperature: 1.050000 Total energy: -717.938213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.938213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.938213 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.568 local terms energy: -150.213701 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: -144.000 (S_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: 121 Temperature: 1.100000 Total energy: -734.216894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.216894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.016894 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -165.940 Base-Backbone interact. energy: -1.296 local terms energy: -177.029417 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -727.881520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.881520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.681520 (E_RNA) where: Base-Base interactions energy: -421.001 where: short stacking energy: -152.859 Base-Backbone interact. energy: 1.369 local terms energy: -166.049059 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: -142.200 (S_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: 121 Temperature: 1.200000 Total energy: -689.749742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.749742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.549742 (E_RNA) where: Base-Base interactions energy: -397.736 where: short stacking energy: -154.900 Base-Backbone interact. energy: -1.407 local terms energy: -157.406274 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: -133.200 (S_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: 121 Temperature: 1.250000 Total energy: -682.285212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.285212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.485212 (E_RNA) where: Base-Base interactions energy: -398.280 where: short stacking energy: -141.860 Base-Backbone interact. energy: -1.984 local terms energy: -145.221267 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -658.738413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.738413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.938413 (E_RNA) where: Base-Base interactions energy: -377.900 where: short stacking energy: -155.680 Base-Backbone interact. energy: 0.589 local terms energy: -153.627108 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: -127.800 (S_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: 121 Temperature: 1.350000 Total energy: -560.440123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.440123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.840123 (E_RNA) where: Base-Base interactions energy: -323.059 where: short stacking energy: -106.361 Base-Backbone interact. energy: 2.979 local terms energy: -119.759754 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -792.179511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.179511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.979511 (E_RNA) where: Base-Base interactions energy: -460.895 where: short stacking energy: -174.578 Base-Backbone interact. energy: -2.358 local terms energy: -186.726408 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -758.099323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.099323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.899323 (E_RNA) where: Base-Base interactions energy: -438.299 where: short stacking energy: -179.362 Base-Backbone interact. energy: 1.720 local terms energy: -179.320351 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: -142.200 (S_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: -733.814539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.814539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.614539 (E_RNA) where: Base-Base interactions energy: -413.042 where: short stacking energy: -161.751 Base-Backbone interact. energy: -0.983 local terms energy: -177.589660 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -733.086228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.086228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.886228 (E_RNA) where: Base-Base interactions energy: -422.323 where: short stacking energy: -167.721 Base-Backbone interact. energy: 3.670 local terms energy: -172.233088 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -750.945270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.945270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.945270 (E_RNA) where: Base-Base interactions energy: -441.673 where: short stacking energy: -158.961 Base-Backbone interact. energy: -1.243 local terms energy: -164.028813 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: -144.000 (S_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: 122 Temperature: 1.150000 Total energy: -706.745105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.745105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.745105 (E_RNA) where: Base-Base interactions energy: -397.957 where: short stacking energy: -150.974 Base-Backbone interact. energy: -1.090 local terms energy: -163.697786 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: -144.000 (S_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: 122 Temperature: 1.200000 Total energy: -683.259421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.259421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.859421 (E_RNA) where: Base-Base interactions energy: -379.159 where: short stacking energy: -136.829 Base-Backbone interact. energy: -1.618 local terms energy: -162.082769 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: -140.400 (S_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: 122 Temperature: 1.250000 Total energy: -668.625932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.625932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.025932 (E_RNA) where: Base-Base interactions energy: -396.924 where: short stacking energy: -147.023 Base-Backbone interact. energy: -1.404 local terms energy: -140.698401 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -654.209107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.209107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.409107 (E_RNA) where: Base-Base interactions energy: -369.511 where: short stacking energy: -136.994 Base-Backbone interact. energy: -1.401 local terms energy: -155.496834 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: -127.800 (S_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: 122 Temperature: 1.350000 Total energy: -565.524427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.524427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.124427 (E_RNA) where: Base-Base interactions energy: -313.062 where: short stacking energy: -122.846 Base-Backbone interact. energy: 2.019 local terms energy: -141.081289 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -26.177 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -778.826240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.826240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.626240 (E_RNA) where: Base-Base interactions energy: -448.534 where: short stacking energy: -168.060 Base-Backbone interact. energy: -1.248 local terms energy: -186.843981 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: -142.200 (S_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: -764.289170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.289170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.289170 (E_RNA) where: Base-Base interactions energy: -454.371 where: short stacking energy: -166.542 Base-Backbone interact. energy: 4.469 local terms energy: -170.386558 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -737.225391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.225391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.025391 (E_RNA) where: Base-Base interactions energy: -423.894 where: short stacking energy: -165.301 Base-Backbone interact. energy: 0.462 local terms energy: -171.593472 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: -142.200 (S_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: 123 Temperature: 1.050000 Total energy: -752.781054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.781054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.781054 (E_RNA) where: Base-Base interactions energy: -442.110 where: short stacking energy: -169.908 Base-Backbone interact. energy: 0.100 local terms energy: -166.770860 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -723.967556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.967556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.167556 (E_RNA) where: Base-Base interactions energy: -407.775 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.390 local terms energy: -179.002357 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: -136.800 (S_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: 123 Temperature: 1.150000 Total energy: -723.132576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.132576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.332576 (E_RNA) where: Base-Base interactions energy: -412.332 where: short stacking energy: -167.292 Base-Backbone interact. energy: -2.243 local terms energy: -171.757647 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: -136.800 (S_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: 123 Temperature: 1.200000 Total energy: -685.643556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.643556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.243556 (E_RNA) where: Base-Base interactions energy: -381.548 where: short stacking energy: -138.723 Base-Backbone interact. energy: -1.927 local terms energy: -161.769017 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: -140.400 (S_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: -654.557238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.557238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.557238 (E_RNA) where: Base-Base interactions energy: -370.870 where: short stacking energy: -152.058 Base-Backbone interact. energy: -0.750 local terms energy: -156.936846 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -673.927488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.927488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.127488 (E_RNA) where: Base-Base interactions energy: -399.937 where: short stacking energy: -156.428 Base-Backbone interact. energy: 0.456 local terms energy: -137.646765 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: -136.800 (S_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: 123 Temperature: 1.350000 Total energy: -578.849231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.849231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.649231 (E_RNA) where: Base-Base interactions energy: -335.140 where: short stacking energy: -124.811 Base-Backbone interact. energy: 0.720 local terms energy: -129.229859 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -800.382222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.382222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.382222 (E_RNA) where: Base-Base interactions energy: -471.797 where: short stacking energy: -176.639 Base-Backbone interact. energy: -2.217 local terms energy: -182.367884 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: -144.000 (S_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: -764.917911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.917911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.517911 (E_RNA) where: Base-Base interactions energy: -438.896 where: short stacking energy: -170.042 Base-Backbone interact. energy: -1.076 local terms energy: -184.545687 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: -140.400 (S_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: 124 Temperature: 1.000000 Total energy: -757.642479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.642479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.242479 (E_RNA) where: Base-Base interactions energy: -438.329 where: short stacking energy: -166.064 Base-Backbone interact. energy: -1.183 local terms energy: -177.731030 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: -140.400 (S_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: 124 Temperature: 1.050000 Total energy: -743.977323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.977323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.377323 (E_RNA) where: Base-Base interactions energy: -437.998 where: short stacking energy: -176.282 Base-Backbone interact. energy: -0.282 local terms energy: -167.097016 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -718.355746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.355746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.355746 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -168.237 Base-Backbone interact. energy: 2.901 local terms energy: -167.741369 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: -135.000 (S_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: 124 Temperature: 1.150000 Total energy: -707.967465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.967465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.567465 (E_RNA) where: Base-Base interactions energy: -417.095 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.268 local terms energy: -150.203539 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: -140.400 (S_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: 124 Temperature: 1.200000 Total energy: -690.435684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.435684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.635684 (E_RNA) where: Base-Base interactions energy: -398.856 where: short stacking energy: -151.423 Base-Backbone interact. energy: -1.223 local terms energy: -153.557286 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: -136.800 (S_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: -626.719586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.719586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.319586 (E_RNA) where: Base-Base interactions energy: -348.638 where: short stacking energy: -136.536 Base-Backbone interact. energy: -0.715 local terms energy: -154.966744 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -683.867818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.867818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.667818 (E_RNA) where: Base-Base interactions energy: -391.020 where: short stacking energy: -142.994 Base-Backbone interact. energy: -1.339 local terms energy: -158.308609 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: -133.200 (S_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: 124 Temperature: 1.350000 Total energy: -581.179721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.179721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.579721 (E_RNA) where: Base-Base interactions energy: -327.442 where: short stacking energy: -126.800 Base-Backbone interact. energy: 6.654 local terms energy: -139.792232 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -795.270370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.270370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.070370 (E_RNA) where: Base-Base interactions energy: -459.946 where: short stacking energy: -168.294 Base-Backbone interact. energy: -2.369 local terms energy: -190.754947 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: -142.200 (S_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: 125 Temperature: 0.950000 Total energy: -756.499497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.499497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.299497 (E_RNA) where: Base-Base interactions energy: -433.609 where: short stacking energy: -169.267 Base-Backbone interact. energy: -1.307 local terms energy: -179.383356 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: -142.200 (S_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: 125 Temperature: 1.000000 Total energy: -751.181000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.181000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.181000 (E_RNA) where: Base-Base interactions energy: -425.533 where: short stacking energy: -158.198 Base-Backbone interact. energy: 0.172 local terms energy: -181.820077 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -739.962592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.962592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.162592 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -162.799 Base-Backbone interact. energy: 0.474 local terms energy: -174.338120 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: -136.800 (S_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: 125 Temperature: 1.100000 Total energy: -698.955135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.955135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.955135 (E_RNA) where: Base-Base interactions energy: -395.501 where: short stacking energy: -149.172 Base-Backbone interact. energy: -0.308 local terms energy: -159.145590 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: -144.000 (S_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: 125 Temperature: 1.150000 Total energy: -708.508791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.508791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.108791 (E_RNA) where: Base-Base interactions energy: -402.378 where: short stacking energy: -147.836 Base-Backbone interact. energy: -0.648 local terms energy: -165.083215 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: -140.400 (S_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: 125 Temperature: 1.200000 Total energy: -698.824159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.824159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.224159 (E_RNA) where: Base-Base interactions energy: -397.860 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.297 local terms energy: -162.066468 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -690.444592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.444592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.444592 (E_RNA) where: Base-Base interactions energy: -389.527 where: short stacking energy: -149.935 Base-Backbone interact. energy: -1.199 local terms energy: -164.718010 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: -135.000 (S_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: -621.404298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.404298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.204298 (E_RNA) where: Base-Base interactions energy: -354.220 where: short stacking energy: -144.583 Base-Backbone interact. energy: 2.426 local terms energy: -145.409846 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: -124.200 (S_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: 125 Temperature: 1.350000 Total energy: -580.316211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.316211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.916211 (E_RNA) where: Base-Base interactions energy: -302.675 where: short stacking energy: -120.978 Base-Backbone interact. energy: -2.441 local terms energy: -161.800952 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -799.299360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.299360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.299360 (E_RNA) where: Base-Base interactions energy: -460.756 where: short stacking energy: -184.388 Base-Backbone interact. energy: -1.998 local terms energy: -192.544920 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: -144.000 (S_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: 126 Temperature: 0.950000 Total energy: -775.040722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.040722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.840722 (E_RNA) where: Base-Base interactions energy: -454.421 where: short stacking energy: -179.216 Base-Backbone interact. energy: 1.350 local terms energy: -179.769868 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: -142.200 (S_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: -741.270062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.270062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.870062 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -174.113 Base-Backbone interact. energy: -0.640 local terms energy: -166.159318 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: -140.400 (S_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: 126 Temperature: 1.050000 Total energy: -752.877479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.877479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.477479 (E_RNA) where: Base-Base interactions energy: -446.275 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.291 local terms energy: -165.910584 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -726.234476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.234476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.234476 (E_RNA) where: Base-Base interactions energy: -429.125 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.413 local terms energy: -152.697300 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: -144.000 (S_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: -721.113927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.113927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.913927 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.695 local terms energy: -169.372344 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: -142.200 (S_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: -693.271166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.271166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.071166 (E_RNA) where: Base-Base interactions energy: -393.696 where: short stacking energy: -138.342 Base-Backbone interact. energy: -1.750 local terms energy: -164.625060 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -693.916934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.916934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.516934 (E_RNA) where: Base-Base interactions energy: -396.891 where: short stacking energy: -148.186 Base-Backbone interact. energy: -0.967 local terms energy: -155.658827 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: -140.400 (S_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: 126 Temperature: 1.300000 Total energy: -612.076647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.076647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.876647 (E_RNA) where: Base-Base interactions energy: -340.562 where: short stacking energy: -125.494 Base-Backbone interact. energy: 0.515 local terms energy: -147.828995 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -571.326851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.326851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.326851 (E_RNA) where: Base-Base interactions energy: -320.827 where: short stacking energy: -115.787 Base-Backbone interact. energy: 0.291 local terms energy: -133.790668 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -789.965945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.965945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.965945 (E_RNA) where: Base-Base interactions energy: -458.916 where: short stacking energy: -184.122 Base-Backbone interact. energy: -1.442 local terms energy: -185.608660 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: -144.000 (S_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: 127 Temperature: 0.950000 Total energy: -761.404469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.404469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.404469 (E_RNA) where: Base-Base interactions energy: -428.157 where: short stacking energy: -162.787 Base-Backbone interact. energy: -2.892 local terms energy: -186.355995 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: -144.000 (S_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: 127 Temperature: 1.000000 Total energy: -752.791803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.791803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.791803 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -161.084 Base-Backbone interact. energy: -1.971 local terms energy: -170.582761 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: -144.000 (S_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: 127 Temperature: 1.050000 Total energy: -752.887525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.887525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.287525 (E_RNA) where: Base-Base interactions energy: -442.396 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.474 local terms energy: -171.417440 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: -138.600 (S_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: 127 Temperature: 1.100000 Total energy: -698.819863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.819863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.019863 (E_RNA) where: Base-Base interactions energy: -389.051 where: short stacking energy: -144.919 Base-Backbone interact. energy: -1.388 local terms energy: -171.580903 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -712.526406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.526406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.326406 (E_RNA) where: Base-Base interactions energy: -405.473 where: short stacking energy: -153.475 Base-Backbone interact. energy: -1.234 local terms energy: -172.619254 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: -133.200 (S_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: 127 Temperature: 1.200000 Total energy: -686.160359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.160359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.560359 (E_RNA) where: Base-Base interactions energy: -396.440 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.706 local terms energy: -150.414102 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -679.480449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.480449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.880449 (E_RNA) where: Base-Base interactions energy: -382.530 where: short stacking energy: -148.535 Base-Backbone interact. energy: 1.388 local terms energy: -159.738719 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: -138.600 (S_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: 127 Temperature: 1.300000 Total energy: -577.542103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.542103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.742103 (E_RNA) where: Base-Base interactions energy: -328.044 where: short stacking energy: -123.750 Base-Backbone interact. energy: 0.570 local terms energy: -140.268409 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -551.404340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.404340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.204340 (E_RNA) where: Base-Base interactions energy: -302.107 where: short stacking energy: -118.286 Base-Backbone interact. energy: 5.970 local terms energy: -149.067822 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -796.580542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.580542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.580542 (E_RNA) where: Base-Base interactions energy: -466.761 where: short stacking energy: -175.124 Base-Backbone interact. energy: 0.176 local terms energy: -185.994837 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: -144.000 (S_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: 128 Temperature: 0.950000 Total energy: -771.010926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.010926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.810926 (E_RNA) where: Base-Base interactions energy: -450.243 where: short stacking energy: -176.524 Base-Backbone interact. energy: -0.854 local terms energy: -177.714368 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: -142.200 (S_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: 128 Temperature: 1.000000 Total energy: -768.501211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.501211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.101211 (E_RNA) where: Base-Base interactions energy: -446.128 where: short stacking energy: -167.728 Base-Backbone interact. energy: -0.942 local terms energy: -181.031230 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: -140.400 (S_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: 128 Temperature: 1.050000 Total energy: -735.675878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.675878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.475878 (E_RNA) where: Base-Base interactions energy: -416.495 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.381 local terms energy: -176.600607 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: -142.200 (S_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: 128 Temperature: 1.100000 Total energy: -717.207057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.207057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.407057 (E_RNA) where: Base-Base interactions energy: -409.367 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.618 local terms energy: -170.421631 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -722.184607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.184607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.584607 (E_RNA) where: Base-Base interactions energy: -406.983 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.528 local terms energy: -176.072975 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -678.230404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.230404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.430404 (E_RNA) where: Base-Base interactions energy: -382.369 where: short stacking energy: -141.624 Base-Backbone interact. energy: -1.067 local terms energy: -157.994649 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -675.628298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.628298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.828298 (E_RNA) where: Base-Base interactions energy: -401.394 where: short stacking energy: -155.467 Base-Backbone interact. energy: -1.062 local terms energy: -136.371878 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: -136.800 (S_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: -597.822301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.822301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.022301 (E_RNA) where: Base-Base interactions energy: -335.519 where: short stacking energy: -127.430 Base-Backbone interact. energy: -0.731 local terms energy: -142.772047 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: -118.800 (S_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: 128 Temperature: 1.350000 Total energy: -564.490006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.490006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.290006 (E_RNA) where: Base-Base interactions energy: -319.777 where: short stacking energy: -125.372 Base-Backbone interact. energy: -0.048 local terms energy: -129.465533 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -797.801969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.801969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.801969 (E_RNA) where: Base-Base interactions energy: -475.911 where: short stacking energy: -186.283 Base-Backbone interact. energy: -0.476 local terms energy: -177.414941 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -763.399971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.399971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.199971 (E_RNA) where: Base-Base interactions energy: -447.052 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.097 local terms energy: -174.051108 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: -142.200 (S_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: 129 Temperature: 1.000000 Total energy: -761.793448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.793448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.393448 (E_RNA) where: Base-Base interactions energy: -438.516 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.983 local terms energy: -181.894944 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: -140.400 (S_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: 129 Temperature: 1.050000 Total energy: -752.749850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.749850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.749850 (E_RNA) where: Base-Base interactions energy: -434.447 where: short stacking energy: -170.897 Base-Backbone interact. energy: -1.037 local terms energy: -173.266004 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -707.835428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.835428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.435428 (E_RNA) where: Base-Base interactions energy: -395.584 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.268 local terms energy: -171.582693 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -699.916378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.916378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.716378 (E_RNA) where: Base-Base interactions energy: -410.814 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.858 local terms energy: -155.044902 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -691.880437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.880437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.080437 (E_RNA) where: Base-Base interactions energy: -383.803 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.795 local terms energy: -170.482548 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: -136.800 (S_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: 129 Temperature: 1.250000 Total energy: -675.856436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.856436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.656436 (E_RNA) where: Base-Base interactions energy: -391.074 where: short stacking energy: -143.606 Base-Backbone interact. energy: -1.552 local terms energy: -141.031041 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: -142.200 (S_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: 129 Temperature: 1.300000 Total energy: -595.130683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.130683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.130683 (E_RNA) where: Base-Base interactions energy: -346.616 where: short stacking energy: -130.313 Base-Backbone interact. energy: -0.619 local terms energy: -130.895151 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: -117.000 (S_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: 129 Temperature: 1.350000 Total energy: -582.848077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.848077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.848077 (E_RNA) where: Base-Base interactions energy: -323.057 where: short stacking energy: -129.215 Base-Backbone interact. energy: -0.778 local terms energy: -133.012838 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: -126.000 (S_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: 130 Temperature: 0.900000 Total energy: -780.470274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.470274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.470274 (E_RNA) where: Base-Base interactions energy: -455.290 where: short stacking energy: -178.774 Base-Backbone interact. energy: -0.618 local terms energy: -180.563057 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -787.260867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.260867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.260867 (E_RNA) where: Base-Base interactions energy: -454.353 where: short stacking energy: -166.664 Base-Backbone interact. energy: 0.208 local terms energy: -189.115405 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: -144.000 (S_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: 130 Temperature: 1.000000 Total energy: -746.121618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.121618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.721618 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -156.133 Base-Backbone interact. energy: -0.542 local terms energy: -188.614780 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -732.337312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.337312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.137312 (E_RNA) where: Base-Base interactions energy: -414.910 where: short stacking energy: -161.716 Base-Backbone interact. energy: -4.405 local terms energy: -170.822170 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -723.646234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.646234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.046234 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.897 local terms energy: -162.722611 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -697.807292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.807292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.807292 (E_RNA) where: Base-Base interactions energy: -417.918 where: short stacking energy: -146.787 Base-Backbone interact. energy: -1.896 local terms energy: -142.993168 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: -135.000 (S_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: 130 Temperature: 1.200000 Total energy: -696.293182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.293182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.293182 (E_RNA) where: Base-Base interactions energy: -406.927 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.247 local terms energy: -154.118997 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: -135.000 (S_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: 130 Temperature: 1.250000 Total energy: -705.653885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.653885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.653885 (E_RNA) where: Base-Base interactions energy: -424.103 where: short stacking energy: -152.530 Base-Backbone interact. energy: -1.791 local terms energy: -144.760437 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: -135.000 (S_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: 130 Temperature: 1.300000 Total energy: -609.298668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.298668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.898668 (E_RNA) where: Base-Base interactions energy: -331.800 where: short stacking energy: -123.827 Base-Backbone interact. energy: 0.557 local terms energy: -155.655311 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: -122.400 (S_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: 130 Temperature: 1.350000 Total energy: -598.473631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.473631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.673631 (E_RNA) where: Base-Base interactions energy: -331.122 where: short stacking energy: -125.800 Base-Backbone interact. energy: 1.928 local terms energy: -150.479549 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: -118.800 (S_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: 131 Temperature: 0.900000 Total energy: -783.750463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.750463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.750463 (E_RNA) where: Base-Base interactions energy: -455.265 where: short stacking energy: -182.709 Base-Backbone interact. energy: 0.127 local terms energy: -184.612746 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -787.162833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.162833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.162833 (E_RNA) where: Base-Base interactions energy: -461.211 where: short stacking energy: -175.597 Base-Backbone interact. energy: -1.196 local terms energy: -180.755582 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -745.415739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.415739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.415739 (E_RNA) where: Base-Base interactions energy: -420.937 where: short stacking energy: -162.760 Base-Backbone interact. energy: -1.165 local terms energy: -179.313140 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: -144.000 (S_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: 131 Temperature: 1.050000 Total energy: -734.702871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.702871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.702871 (E_RNA) where: Base-Base interactions energy: -424.201 where: short stacking energy: -159.957 Base-Backbone interact. energy: 0.089 local terms energy: -175.590427 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -714.876779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.876779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.476779 (E_RNA) where: Base-Base interactions energy: -416.841 where: short stacking energy: -158.990 Base-Backbone interact. energy: 0.022 local terms energy: -166.658067 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: -131.400 (S_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: 131 Temperature: 1.150000 Total energy: -703.356853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.356853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.156853 (E_RNA) where: Base-Base interactions energy: -405.835 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.431 local terms energy: -163.890634 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: -133.200 (S_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: -698.684718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.684718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.484718 (E_RNA) where: Base-Base interactions energy: -405.435 where: short stacking energy: -154.190 Base-Backbone interact. energy: -1.387 local terms energy: -158.662463 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: -133.200 (S_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: 131 Temperature: 1.250000 Total energy: -673.090041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.090041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.490041 (E_RNA) where: Base-Base interactions energy: -386.638 where: short stacking energy: -144.713 Base-Backbone interact. energy: -1.133 local terms energy: -146.718456 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: -138.600 (S_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: -651.877370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.877370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.877370 (E_RNA) where: Base-Base interactions energy: -363.881 where: short stacking energy: -153.286 Base-Backbone interact. energy: -0.762 local terms energy: -161.234672 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: -126.000 (S_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: 131 Temperature: 1.350000 Total energy: -576.926920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.926920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.126920 (E_RNA) where: Base-Base interactions energy: -327.372 where: short stacking energy: -122.435 Base-Backbone interact. energy: 5.011 local terms energy: -135.766413 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -804.512714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.512714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.512714 (E_RNA) where: Base-Base interactions energy: -478.044 where: short stacking energy: -187.948 Base-Backbone interact. energy: -0.608 local terms energy: -181.861082 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -775.722320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.722320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.722320 (E_RNA) where: Base-Base interactions energy: -443.495 where: short stacking energy: -170.739 Base-Backbone interact. energy: 0.082 local terms energy: -188.309811 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: -144.000 (S_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: 132 Temperature: 1.000000 Total energy: -777.924121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.924121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.724121 (E_RNA) where: Base-Base interactions energy: -468.913 where: short stacking energy: -188.491 Base-Backbone interact. energy: -0.478 local terms energy: -175.332389 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: -133.200 (S_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: 132 Temperature: 1.050000 Total energy: -746.789476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.789476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.589476 (E_RNA) where: Base-Base interactions energy: -434.804 where: short stacking energy: -176.731 Base-Backbone interact. energy: 0.011 local terms energy: -169.796266 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: -142.200 (S_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: 132 Temperature: 1.100000 Total energy: -699.489132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.489132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.289132 (E_RNA) where: Base-Base interactions energy: -398.139 where: short stacking energy: -151.953 Base-Backbone interact. energy: -1.912 local terms energy: -166.238783 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -709.537231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.537231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.737231 (E_RNA) where: Base-Base interactions energy: -399.215 where: short stacking energy: -153.096 Base-Backbone interact. energy: -1.583 local terms energy: -171.939322 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: -136.800 (S_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: 132 Temperature: 1.200000 Total energy: -699.708215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.708215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.108215 (E_RNA) where: Base-Base interactions energy: -395.092 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.566 local terms energy: -165.449632 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: -138.600 (S_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: -673.302513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.302513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.502513 (E_RNA) where: Base-Base interactions energy: -406.271 where: short stacking energy: -141.937 Base-Backbone interact. energy: 4.325 local terms energy: -134.556841 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: -136.800 (S_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: 132 Temperature: 1.300000 Total energy: -627.666353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.666353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.066353 (E_RNA) where: Base-Base interactions energy: -356.831 where: short stacking energy: -140.569 Base-Backbone interact. energy: -0.146 local terms energy: -141.090091 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: -129.600 (S_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: 132 Temperature: 1.350000 Total energy: -571.066898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.066898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.066898 (E_RNA) where: Base-Base interactions energy: -334.250 where: short stacking energy: -125.578 Base-Backbone interact. energy: 7.007 local terms energy: -126.824269 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -789.532002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.532002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.332002 (E_RNA) where: Base-Base interactions energy: -462.570 where: short stacking energy: -182.128 Base-Backbone interact. energy: -0.077 local terms energy: -184.685679 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -771.071403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.071403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.871403 (E_RNA) where: Base-Base interactions energy: -443.604 where: short stacking energy: -175.430 Base-Backbone interact. energy: -0.954 local terms energy: -184.313376 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -751.771594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.771594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.571594 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.337 local terms energy: -174.869399 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: -142.200 (S_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: -702.991511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.991511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.791511 (E_RNA) where: Base-Base interactions energy: -402.363 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.401 local terms energy: -167.027788 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: -133.200 (S_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: 133 Temperature: 1.100000 Total energy: -737.261652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.261652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.061652 (E_RNA) where: Base-Base interactions energy: -434.764 where: short stacking energy: -177.696 Base-Backbone interact. energy: -1.899 local terms energy: -158.398168 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: -142.200 (S_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: -720.478909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.478909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.478909 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -157.210 Base-Backbone interact. energy: -1.117 local terms energy: -155.816984 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -684.638257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.638257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.238257 (E_RNA) where: Base-Base interactions energy: -396.060 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.345 local terms energy: -156.833768 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -702.056817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.056817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.256817 (E_RNA) where: Base-Base interactions energy: -408.527 where: short stacking energy: -161.656 Base-Backbone interact. energy: 1.429 local terms energy: -158.158723 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -636.768068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.768068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.968068 (E_RNA) where: Base-Base interactions energy: -362.885 where: short stacking energy: -132.581 Base-Backbone interact. energy: 0.094 local terms energy: -146.176202 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: -127.800 (S_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: 133 Temperature: 1.350000 Total energy: -558.493009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.893009 (E_RNA) where: Base-Base interactions energy: -305.422 where: short stacking energy: -113.211 Base-Backbone interact. energy: -0.480 local terms energy: -131.990263 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -26.752 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. 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: -789.065307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.065307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.865307 (E_RNA) where: Base-Base interactions energy: -464.899 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.138 local terms energy: -181.828407 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -780.726328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.726328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.526328 (E_RNA) where: Base-Base interactions energy: -455.860 where: short stacking energy: -181.279 Base-Backbone interact. energy: -0.781 local terms energy: -181.885385 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: -142.200 (S_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: 134 Temperature: 1.000000 Total energy: -758.914057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.914057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.914057 (E_RNA) where: Base-Base interactions energy: -443.018 where: short stacking energy: -173.090 Base-Backbone interact. energy: -0.639 local terms energy: -171.257229 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: -144.000 (S_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: 134 Temperature: 1.050000 Total energy: -701.942234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.942234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.542234 (E_RNA) where: Base-Base interactions energy: -401.990 where: short stacking energy: -144.288 Base-Backbone interact. energy: -0.511 local terms energy: -159.041784 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: -140.400 (S_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: -726.488362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.488362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.288362 (E_RNA) where: Base-Base interactions energy: -405.169 where: short stacking energy: -143.983 Base-Backbone interact. energy: -1.791 local terms energy: -177.328841 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: -142.200 (S_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: 134 Temperature: 1.150000 Total energy: -721.358156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.358156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.158156 (E_RNA) where: Base-Base interactions energy: -407.571 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.165 local terms energy: -171.422274 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -697.532622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.532622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.132622 (E_RNA) where: Base-Base interactions energy: -405.400 where: short stacking energy: -157.884 Base-Backbone interact. energy: -1.349 local terms energy: -150.383360 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: -140.400 (S_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: 134 Temperature: 1.250000 Total energy: -684.974904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.974904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.174904 (E_RNA) where: Base-Base interactions energy: -403.568 where: short stacking energy: -149.665 Base-Backbone interact. energy: -1.303 local terms energy: -152.304062 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: -127.800 (S_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: -617.130624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.130624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.930624 (E_RNA) where: Base-Base interactions energy: -356.578 where: short stacking energy: -137.446 Base-Backbone interact. energy: -1.212 local terms energy: -135.140920 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -568.981595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.981595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.781595 (E_RNA) where: Base-Base interactions energy: -321.085 where: short stacking energy: -126.920 Base-Backbone interact. energy: -0.585 local terms energy: -132.112482 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. 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: -781.763816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.763816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.163816 (E_RNA) where: Base-Base interactions energy: -463.822 where: short stacking energy: -175.395 Base-Backbone interact. energy: -1.291 local terms energy: -178.050753 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: -138.600 (S_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: 135 Temperature: 0.950000 Total energy: -763.842727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.842727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.642727 (E_RNA) where: Base-Base interactions energy: -451.440 where: short stacking energy: -169.986 Base-Backbone interact. energy: -1.376 local terms energy: -168.826384 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -758.843931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.843931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.843931 (E_RNA) where: Base-Base interactions energy: -431.627 where: short stacking energy: -171.319 Base-Backbone interact. energy: -0.390 local terms energy: -182.826578 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: -144.000 (S_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: -731.180657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.180657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.180657 (E_RNA) where: Base-Base interactions energy: -418.497 where: short stacking energy: -169.431 Base-Backbone interact. energy: -1.289 local terms energy: -176.394169 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -715.427406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.427406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.027406 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.837 local terms energy: -165.391259 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: -131.400 (S_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: 135 Temperature: 1.150000 Total energy: -729.561102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.561102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.761102 (E_RNA) where: Base-Base interactions energy: -438.395 where: short stacking energy: -161.279 Base-Backbone interact. energy: -1.271 local terms energy: -153.094504 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -684.275685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.275685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.475685 (E_RNA) where: Base-Base interactions energy: -392.298 where: short stacking energy: -149.066 Base-Backbone interact. energy: -1.400 local terms energy: -153.777871 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -681.418555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.418555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.218555 (E_RNA) where: Base-Base interactions energy: -404.162 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.269 local terms energy: -143.786896 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: -133.200 (S_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: 135 Temperature: 1.300000 Total energy: -612.976805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.976805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.776805 (E_RNA) where: Base-Base interactions energy: -335.934 where: short stacking energy: -129.712 Base-Backbone interact. energy: -1.364 local terms energy: -151.478515 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -539.242330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.242330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.442330 (E_RNA) where: Base-Base interactions energy: -306.268 where: short stacking energy: -109.157 Base-Backbone interact. energy: -0.609 local terms energy: -122.565090 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -789.573159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.573159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.573159 (E_RNA) where: Base-Base interactions energy: -465.631 where: short stacking energy: -178.224 Base-Backbone interact. energy: -0.966 local terms energy: -178.976296 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -771.945516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.945516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.545516 (E_RNA) where: Base-Base interactions energy: -452.684 where: short stacking energy: -175.137 Base-Backbone interact. energy: -0.865 local terms energy: -177.996124 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -755.973665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.973665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.373665 (E_RNA) where: Base-Base interactions energy: -445.136 where: short stacking energy: -163.201 Base-Backbone interact. energy: 1.043 local terms energy: -173.281056 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -723.569638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.569638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.769638 (E_RNA) where: Base-Base interactions energy: -414.488 where: short stacking energy: -163.922 Base-Backbone interact. energy: -1.805 local terms energy: -179.477147 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: -127.800 (S_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: 136 Temperature: 1.100000 Total energy: -740.232158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.232158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.032158 (E_RNA) where: Base-Base interactions energy: -439.620 where: short stacking energy: -164.070 Base-Backbone interact. energy: -1.844 local terms energy: -156.568808 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -690.324339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.324339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.124339 (E_RNA) where: Base-Base interactions energy: -402.393 where: short stacking energy: -155.044 Base-Backbone interact. energy: -1.844 local terms energy: -152.886690 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -680.831738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.831738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.631738 (E_RNA) where: Base-Base interactions energy: -392.906 where: short stacking energy: -143.046 Base-Backbone interact. energy: -0.773 local terms energy: -153.952436 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: -133.200 (S_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: 136 Temperature: 1.250000 Total energy: -669.134388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.134388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.134388 (E_RNA) where: Base-Base interactions energy: -368.654 where: short stacking energy: -135.984 Base-Backbone interact. energy: -0.167 local terms energy: -156.313156 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: -144.000 (S_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: 136 Temperature: 1.300000 Total energy: -621.935433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.935433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.535433 (E_RNA) where: Base-Base interactions energy: -347.715 where: short stacking energy: -141.032 Base-Backbone interact. energy: 0.177 local terms energy: -151.997333 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: -122.400 (S_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: 136 Temperature: 1.350000 Total energy: -568.100070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.100070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.300070 (E_RNA) where: Base-Base interactions energy: -328.960 where: short stacking energy: -133.718 Base-Backbone interact. energy: 8.174 local terms energy: -137.514129 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -797.193986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.193986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.793986 (E_RNA) where: Base-Base interactions energy: -468.029 where: short stacking energy: -171.375 Base-Backbone interact. energy: -1.790 local terms energy: -186.974928 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -776.482519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.482519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.082519 (E_RNA) where: Base-Base interactions energy: -453.973 where: short stacking energy: -181.231 Base-Backbone interact. energy: -1.050 local terms energy: -181.059335 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -757.216803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.216803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.816803 (E_RNA) where: Base-Base interactions energy: -432.227 where: short stacking energy: -172.001 Base-Backbone interact. energy: -2.213 local terms energy: -182.377201 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: -140.400 (S_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: 137 Temperature: 1.050000 Total energy: -755.087357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.087357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.687357 (E_RNA) where: Base-Base interactions energy: -436.441 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.346 local terms energy: -177.900736 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: -140.400 (S_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: 137 Temperature: 1.100000 Total energy: -706.619619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.619619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.619619 (E_RNA) where: Base-Base interactions energy: -404.879 where: short stacking energy: -158.528 Base-Backbone interact. energy: -1.942 local terms energy: -164.798654 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -702.273418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.273418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.673418 (E_RNA) where: Base-Base interactions energy: -401.850 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.654 local terms energy: -170.169016 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: -129.600 (S_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: 137 Temperature: 1.200000 Total energy: -681.414880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.414880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.614880 (E_RNA) where: Base-Base interactions energy: -378.947 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.606 local terms energy: -165.061954 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: -136.800 (S_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: -624.043134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.043134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.043134 (E_RNA) where: Base-Base interactions energy: -350.949 where: short stacking energy: -137.585 Base-Backbone interact. energy: -0.629 local terms energy: -146.465084 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -671.572272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.572272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.772272 (E_RNA) where: Base-Base interactions energy: -382.462 where: short stacking energy: -144.069 Base-Backbone interact. energy: 3.083 local terms energy: -155.392684 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: -136.800 (S_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: 137 Temperature: 1.350000 Total energy: -592.872797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.872797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.472797 (E_RNA) where: Base-Base interactions energy: -341.627 where: short stacking energy: -132.861 Base-Backbone interact. energy: -0.318 local terms energy: -128.527691 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -781.812511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.812511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.412511 (E_RNA) where: Base-Base interactions energy: -456.674 where: short stacking energy: -169.006 Base-Backbone interact. energy: 0.682 local terms energy: -185.420371 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -777.581623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.581623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.581623 (E_RNA) where: Base-Base interactions energy: -463.135 where: short stacking energy: -164.236 Base-Backbone interact. energy: -1.686 local terms energy: -168.759983 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: -144.000 (S_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: 138 Temperature: 1.000000 Total energy: -774.628957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.628957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.228957 (E_RNA) where: Base-Base interactions energy: -449.432 where: short stacking energy: -162.877 Base-Backbone interact. energy: -2.221 local terms energy: -182.575325 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: -140.400 (S_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: 138 Temperature: 1.050000 Total energy: -738.463282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.463282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.263282 (E_RNA) where: Base-Base interactions energy: -428.818 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.853 local terms energy: -166.592095 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -711.621672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.621672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.821672 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -164.250 Base-Backbone interact. energy: 2.502 local terms energy: -153.167645 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: -136.800 (S_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: 138 Temperature: 1.150000 Total energy: -710.690040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.690040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.890040 (E_RNA) where: Base-Base interactions energy: -413.636 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.291 local terms energy: -159.963155 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -682.702236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.702236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.502236 (E_RNA) where: Base-Base interactions energy: -391.264 where: short stacking energy: -156.844 Base-Backbone interact. energy: -0.590 local terms energy: -157.647672 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: -133.200 (S_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: -652.948481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.948481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.748481 (E_RNA) where: Base-Base interactions energy: -371.270 where: short stacking energy: -151.257 Base-Backbone interact. energy: -0.792 local terms energy: -156.686629 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -662.282004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.282004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.282004 (E_RNA) where: Base-Base interactions energy: -373.738 where: short stacking energy: -137.510 Base-Backbone interact. energy: 0.511 local terms energy: -154.055536 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -572.825801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.825801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.425801 (E_RNA) where: Base-Base interactions energy: -319.314 where: short stacking energy: -114.925 Base-Backbone interact. energy: -0.701 local terms energy: -139.410564 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -788.714260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.714260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.714260 (E_RNA) where: Base-Base interactions energy: -453.076 where: short stacking energy: -173.747 Base-Backbone interact. energy: -0.046 local terms energy: -191.592395 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: -144.000 (S_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: 139 Temperature: 0.950000 Total energy: -780.510985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.510985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.310985 (E_RNA) where: Base-Base interactions energy: -458.148 where: short stacking energy: -174.384 Base-Backbone interact. energy: -0.193 local terms energy: -179.969908 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -770.640578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.640578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.640578 (E_RNA) where: Base-Base interactions energy: -453.533 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.779 local terms energy: -172.327741 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -716.561512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.561512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.361512 (E_RNA) where: Base-Base interactions energy: -418.618 where: short stacking energy: -161.449 Base-Backbone interact. energy: 0.700 local terms energy: -165.444422 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: -133.200 (S_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: 139 Temperature: 1.100000 Total energy: -726.831406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.831406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.431406 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -149.766 Base-Backbone interact. energy: -1.578 local terms energy: -171.021848 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -677.176338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.176338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.376338 (E_RNA) where: Base-Base interactions energy: -389.185 where: short stacking energy: -151.029 Base-Backbone interact. energy: -0.078 local terms energy: -151.113434 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: -136.800 (S_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: 139 Temperature: 1.200000 Total energy: -702.918080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.918080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.718080 (E_RNA) where: Base-Base interactions energy: -396.913 where: short stacking energy: -149.009 Base-Backbone interact. energy: -0.556 local terms energy: -172.248558 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: -133.200 (S_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: 139 Temperature: 1.250000 Total energy: -674.389601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.389601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.189601 (E_RNA) where: Base-Base interactions energy: -386.728 where: short stacking energy: -132.173 Base-Backbone interact. energy: -1.109 local terms energy: -144.352563 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: -142.200 (S_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: -617.958793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.958793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.958793 (E_RNA) where: Base-Base interactions energy: -339.218 where: short stacking energy: -135.045 Base-Backbone interact. energy: -0.067 local terms energy: -152.673990 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -591.692271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.692271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.692271 (E_RNA) where: Base-Base interactions energy: -331.926 where: short stacking energy: -120.233 Base-Backbone interact. energy: -0.595 local terms energy: -142.171269 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -786.332438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.332438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.132438 (E_RNA) where: Base-Base interactions energy: -460.308 where: short stacking energy: -177.661 Base-Backbone interact. energy: -0.138 local terms energy: -183.686482 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -778.875374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.875374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.875374 (E_RNA) where: Base-Base interactions energy: -458.037 where: short stacking energy: -167.384 Base-Backbone interact. energy: 0.251 local terms energy: -177.089570 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: -144.000 (S_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: 140 Temperature: 1.000000 Total energy: -784.777674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.777674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.377674 (E_RNA) where: Base-Base interactions energy: -462.750 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.345 local terms energy: -181.282517 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -705.018503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.018503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.018503 (E_RNA) where: Base-Base interactions energy: -407.024 where: short stacking energy: -163.103 Base-Backbone interact. energy: 1.366 local terms energy: -164.360621 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: -135.000 (S_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: 140 Temperature: 1.100000 Total energy: -739.914387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.914387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.714387 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -155.139 Base-Backbone interact. energy: -0.215 local terms energy: -166.577633 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -696.182322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.182322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.182322 (E_RNA) where: Base-Base interactions energy: -403.864 where: short stacking energy: -148.693 Base-Backbone interact. energy: 0.751 local terms energy: -149.069482 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -715.930500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.930500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.130500 (E_RNA) where: Base-Base interactions energy: -418.957 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.842 local terms energy: -159.331743 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: -136.800 (S_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: 140 Temperature: 1.250000 Total energy: -676.031948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.031948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.231948 (E_RNA) where: Base-Base interactions energy: -396.152 where: short stacking energy: -138.657 Base-Backbone interact. energy: -1.519 local terms energy: -141.560881 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -599.821511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.821511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.421511 (E_RNA) where: Base-Base interactions energy: -341.105 where: short stacking energy: -143.103 Base-Backbone interact. energy: -1.043 local terms energy: -135.273587 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: -122.400 (S_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: -610.742321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.742321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.742321 (E_RNA) where: Base-Base interactions energy: -352.680 where: short stacking energy: -144.224 Base-Backbone interact. energy: 0.275 local terms energy: -132.337326 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -777.430241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.430241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.630241 (E_RNA) where: Base-Base interactions energy: -453.792 where: short stacking energy: -180.454 Base-Backbone interact. energy: -0.440 local terms energy: -186.397498 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -784.620686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.620686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.620686 (E_RNA) where: Base-Base interactions energy: -461.519 where: short stacking energy: -168.517 Base-Backbone interact. energy: -2.088 local terms energy: -177.013526 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -768.226790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.226790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.226790 (E_RNA) where: Base-Base interactions energy: -446.362 where: short stacking energy: -158.682 Base-Backbone interact. energy: -2.931 local terms energy: -174.934473 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: -144.000 (S_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: 141 Temperature: 1.050000 Total energy: -752.378798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.378798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.378798 (E_RNA) where: Base-Base interactions energy: -453.648 where: short stacking energy: -168.355 Base-Backbone interact. energy: -1.065 local terms energy: -153.666090 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -706.822710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.822710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.222710 (E_RNA) where: Base-Base interactions energy: -406.294 where: short stacking energy: -142.641 Base-Backbone interact. energy: 1.107 local terms energy: -172.035141 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: -129.600 (S_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: 141 Temperature: 1.150000 Total energy: -694.532652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.532652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.932652 (E_RNA) where: Base-Base interactions energy: -388.262 where: short stacking energy: -153.441 Base-Backbone interact. energy: 0.987 local terms energy: -168.657730 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -695.683124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.683124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.683124 (E_RNA) where: Base-Base interactions energy: -402.740 where: short stacking energy: -147.005 Base-Backbone interact. energy: -0.516 local terms energy: -157.427410 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -601.218125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.218125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.418125 (E_RNA) where: Base-Base interactions energy: -340.012 where: short stacking energy: -141.703 Base-Backbone interact. energy: 0.071 local terms energy: -142.476744 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -655.506082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.506082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.706082 (E_RNA) where: Base-Base interactions energy: -373.114 where: short stacking energy: -136.843 Base-Backbone interact. energy: -1.656 local terms energy: -143.936914 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: -136.800 (S_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: -576.869700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.869700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.669700 (E_RNA) where: Base-Base interactions energy: -336.689 where: short stacking energy: -124.960 Base-Backbone interact. energy: 1.655 local terms energy: -126.635304 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -789.375032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.375032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.375032 (E_RNA) where: Base-Base interactions energy: -465.483 where: short stacking energy: -170.140 Base-Backbone interact. energy: -1.845 local terms energy: -178.047384 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -788.104215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.104215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.704215 (E_RNA) where: Base-Base interactions energy: -464.450 where: short stacking energy: -179.270 Base-Backbone interact. energy: -1.278 local terms energy: -181.975669 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: -140.400 (S_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: 142 Temperature: 1.000000 Total energy: -771.512622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.512622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.312622 (E_RNA) where: Base-Base interactions energy: -447.208 where: short stacking energy: -163.201 Base-Backbone interact. energy: -1.233 local terms energy: -180.871735 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: -142.200 (S_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: 142 Temperature: 1.050000 Total energy: -752.707094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.707094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.707094 (E_RNA) where: Base-Base interactions energy: -446.801 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.794 local terms energy: -161.111830 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: -144.000 (S_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: 142 Temperature: 1.100000 Total energy: -722.776389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.776389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.176389 (E_RNA) where: Base-Base interactions energy: -427.852 where: short stacking energy: -169.194 Base-Backbone interact. energy: 0.860 local terms energy: -157.184513 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -693.706711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.706711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.106711 (E_RNA) where: Base-Base interactions energy: -407.562 where: short stacking energy: -165.328 Base-Backbone interact. energy: 0.391 local terms energy: -156.935532 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: -129.600 (S_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: 142 Temperature: 1.200000 Total energy: -632.644064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.644064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.644064 (E_RNA) where: Base-Base interactions energy: -351.454 where: short stacking energy: -145.505 Base-Backbone interact. energy: 0.108 local terms energy: -155.298100 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -684.758215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.758215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.558215 (E_RNA) where: Base-Base interactions energy: -400.863 where: short stacking energy: -145.636 Base-Backbone interact. energy: -0.098 local terms energy: -150.597071 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -652.205922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.205922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.605922 (E_RNA) where: Base-Base interactions energy: -379.925 where: short stacking energy: -138.488 Base-Backbone interact. energy: 1.055 local terms energy: -143.735629 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: -129.600 (S_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: 142 Temperature: 1.350000 Total energy: -558.162384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.162384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.162384 (E_RNA) where: Base-Base interactions energy: -318.365 where: short stacking energy: -127.751 Base-Backbone interact. energy: 0.759 local terms energy: -123.556562 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -780.221485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.221485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.221485 (E_RNA) where: Base-Base interactions energy: -453.200 where: short stacking energy: -175.697 Base-Backbone interact. energy: -0.445 local terms energy: -182.576528 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -789.239981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.239981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.239981 (E_RNA) where: Base-Base interactions energy: -456.279 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.961 local terms energy: -187.999290 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: -144.000 (S_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: 143 Temperature: 1.000000 Total energy: -754.786018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.786018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.786018 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.720 local terms energy: -179.634574 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: -144.000 (S_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: 143 Temperature: 1.050000 Total energy: -739.246250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.246250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.846250 (E_RNA) where: Base-Base interactions energy: -436.730 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.272 local terms energy: -161.844585 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -733.765256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.765256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.765256 (E_RNA) where: Base-Base interactions energy: -423.475 where: short stacking energy: -167.288 Base-Backbone interact. energy: -2.303 local terms energy: -163.987191 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -691.549494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.549494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.149494 (E_RNA) where: Base-Base interactions energy: -397.569 where: short stacking energy: -154.878 Base-Backbone interact. energy: -0.632 local terms energy: -170.949161 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: -122.400 (S_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: 143 Temperature: 1.200000 Total energy: -648.959696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.959696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.159696 (E_RNA) where: Base-Base interactions energy: -360.063 where: short stacking energy: -130.559 Base-Backbone interact. energy: 1.454 local terms energy: -162.551179 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: -127.800 (S_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: 143 Temperature: 1.250000 Total energy: -683.345651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.345651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.745651 (E_RNA) where: Base-Base interactions energy: -402.345 where: short stacking energy: -150.389 Base-Backbone interact. energy: -0.706 local terms energy: -141.694981 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -683.381421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.381421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.781421 (E_RNA) where: Base-Base interactions energy: -421.967 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.432 local terms energy: -122.382442 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: -138.600 (S_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: 143 Temperature: 1.350000 Total energy: -562.778989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.778989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.178989 (E_RNA) where: Base-Base interactions energy: -311.261 where: short stacking energy: -127.373 Base-Backbone interact. energy: -0.618 local terms energy: -130.299076 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -794.515878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.515878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.515878 (E_RNA) where: Base-Base interactions energy: -460.546 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.692 local terms energy: -189.277857 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -767.320537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.320537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.320537 (E_RNA) where: Base-Base interactions energy: -451.644 where: short stacking energy: -159.595 Base-Backbone interact. energy: 3.414 local terms energy: -175.090555 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: -144.000 (S_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: 144 Temperature: 1.000000 Total energy: -761.986658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.986658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.786658 (E_RNA) where: Base-Base interactions energy: -433.009 where: short stacking energy: -170.637 Base-Backbone interact. energy: -1.320 local terms energy: -185.457385 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: -142.200 (S_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: 144 Temperature: 1.050000 Total energy: -768.795516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.795516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.795516 (E_RNA) where: Base-Base interactions energy: -458.255 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.616 local terms energy: -165.924651 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -717.222991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.222991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.222991 (E_RNA) where: Base-Base interactions energy: -414.116 where: short stacking energy: -160.881 Base-Backbone interact. energy: 1.760 local terms energy: -160.867481 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -685.454024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.454024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.254024 (E_RNA) where: Base-Base interactions energy: -411.072 where: short stacking energy: -162.052 Base-Backbone interact. energy: 1.007 local terms energy: -151.189535 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: -124.200 (S_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: 144 Temperature: 1.200000 Total energy: -676.664107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.664107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.864107 (E_RNA) where: Base-Base interactions energy: -382.654 where: short stacking energy: -138.787 Base-Backbone interact. energy: -0.584 local terms energy: -156.625806 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: -136.800 (S_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: 144 Temperature: 1.250000 Total energy: -623.116150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.116150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.716150 (E_RNA) where: Base-Base interactions energy: -356.545 where: short stacking energy: -144.781 Base-Backbone interact. energy: 0.969 local terms energy: -145.140784 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. 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: -661.388945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.388945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.588945 (E_RNA) where: Base-Base interactions energy: -372.796 where: short stacking energy: -139.586 Base-Backbone interact. energy: -1.231 local terms energy: -150.562204 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: -136.800 (S_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: -557.108156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.108156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.908156 (E_RNA) where: Base-Base interactions energy: -310.871 where: short stacking energy: -118.964 Base-Backbone interact. energy: -0.295 local terms energy: -130.742326 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -797.796138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.796138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.596138 (E_RNA) where: Base-Base interactions energy: -479.339 where: short stacking energy: -170.450 Base-Backbone interact. energy: -1.288 local terms energy: -174.969136 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -786.058806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.058806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.858806 (E_RNA) where: Base-Base interactions energy: -469.459 where: short stacking energy: -174.842 Base-Backbone interact. energy: 0.418 local terms energy: -174.817501 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: -142.200 (S_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: 145 Temperature: 1.000000 Total energy: -763.317922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.317922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.517922 (E_RNA) where: Base-Base interactions energy: -447.026 where: short stacking energy: -183.657 Base-Backbone interact. energy: -1.153 local terms energy: -178.338476 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: -136.800 (S_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: 145 Temperature: 1.050000 Total energy: -765.396044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.396044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.196044 (E_RNA) where: Base-Base interactions energy: -462.124 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.652 local terms energy: -160.420018 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -721.184752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.184752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.784752 (E_RNA) where: Base-Base interactions energy: -412.400 where: short stacking energy: -161.218 Base-Backbone interact. energy: 1.680 local terms energy: -170.064378 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: -140.400 (S_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: 145 Temperature: 1.150000 Total energy: -685.340398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.340398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.940398 (E_RNA) where: Base-Base interactions energy: -405.916 where: short stacking energy: -147.551 Base-Backbone interact. energy: -0.460 local terms energy: -138.563786 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -678.933291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.933291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.533291 (E_RNA) where: Base-Base interactions energy: -395.671 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.591 local terms energy: -160.271739 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: -122.400 (S_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: -662.343355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.343355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.943355 (E_RNA) where: Base-Base interactions energy: -375.693 where: short stacking energy: -144.270 Base-Backbone interact. energy: 0.207 local terms energy: -146.457348 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: -140.400 (S_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: 145 Temperature: 1.300000 Total energy: -597.788886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.788886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.388886 (E_RNA) where: Base-Base interactions energy: -338.870 where: short stacking energy: -135.453 Base-Backbone interact. energy: 0.483 local terms energy: -137.002007 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: -122.400 (S_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: -555.360935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.360935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.960935 (E_RNA) where: Base-Base interactions energy: -311.305 where: short stacking energy: -126.205 Base-Backbone interact. energy: -1.610 local terms energy: -129.045619 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -795.963209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.963209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.763209 (E_RNA) where: Base-Base interactions energy: -472.621 where: short stacking energy: -171.364 Base-Backbone interact. energy: 0.851 local terms energy: -181.993855 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -776.303177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.303177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.303177 (E_RNA) where: Base-Base interactions energy: -463.119 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.807 local terms energy: -168.378116 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: -144.000 (S_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: -773.401417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.401417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.601417 (E_RNA) where: Base-Base interactions energy: -448.603 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.996 local terms energy: -187.002520 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: -136.800 (S_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: 146 Temperature: 1.050000 Total energy: -735.449816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.449816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.649816 (E_RNA) where: Base-Base interactions energy: -418.036 where: short stacking energy: -155.260 Base-Backbone interact. energy: -1.131 local terms energy: -179.482296 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -713.626523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.626523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.426523 (E_RNA) where: Base-Base interactions energy: -398.709 where: short stacking energy: -161.266 Base-Backbone interact. energy: 0.358 local terms energy: -173.075889 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: -142.200 (S_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: 146 Temperature: 1.150000 Total energy: -696.458707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.458707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.658707 (E_RNA) where: Base-Base interactions energy: -397.203 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.665 local terms energy: -161.790184 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: -136.800 (S_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: -704.665987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.665987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.465987 (E_RNA) where: Base-Base interactions energy: -392.972 where: short stacking energy: -152.674 Base-Backbone interact. energy: -0.583 local terms energy: -168.910688 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: -142.200 (S_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: 146 Temperature: 1.250000 Total energy: -664.550621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.550621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.350621 (E_RNA) where: Base-Base interactions energy: -391.003 where: short stacking energy: -145.233 Base-Backbone interact. energy: -0.603 local terms energy: -148.745315 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -593.836757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.836757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.836757 (E_RNA) where: Base-Base interactions energy: -321.328 where: short stacking energy: -139.500 Base-Backbone interact. energy: -0.575 local terms energy: -154.934079 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -564.220592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.220592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.820592 (E_RNA) where: Base-Base interactions energy: -300.019 where: short stacking energy: -116.026 Base-Backbone interact. energy: 1.323 local terms energy: -152.124514 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -792.311457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.311457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.311457 (E_RNA) where: Base-Base interactions energy: -471.791 where: short stacking energy: -177.249 Base-Backbone interact. energy: -1.781 local terms energy: -174.740175 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -793.871556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.871556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.671556 (E_RNA) where: Base-Base interactions energy: -485.483 where: short stacking energy: -168.821 Base-Backbone interact. energy: 1.651 local terms energy: -167.839295 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: -142.200 (S_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: -776.511913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.511913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.911913 (E_RNA) where: Base-Base interactions energy: -454.281 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.428 local terms energy: -183.202550 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -720.043413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.043413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.843413 (E_RNA) where: Base-Base interactions energy: -400.167 where: short stacking energy: -157.355 Base-Backbone interact. energy: -1.194 local terms energy: -176.482664 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -723.397013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.397013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.597013 (E_RNA) where: Base-Base interactions energy: -416.136 where: short stacking energy: -160.663 Base-Backbone interact. energy: 1.143 local terms energy: -171.603516 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -708.248846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.248846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.048846 (E_RNA) where: Base-Base interactions energy: -400.328 where: short stacking energy: -158.340 Base-Backbone interact. energy: -1.326 local terms energy: -164.395189 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: -142.200 (S_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: 147 Temperature: 1.200000 Total energy: -688.365865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.365865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165865 (E_RNA) where: Base-Base interactions energy: -380.329 where: short stacking energy: -141.588 Base-Backbone interact. energy: -1.214 local terms energy: -173.622938 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -609.635650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.635650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.835650 (E_RNA) where: Base-Base interactions energy: -341.695 where: short stacking energy: -137.770 Base-Backbone interact. energy: -0.416 local terms energy: -148.725146 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: -118.800 (S_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: 147 Temperature: 1.300000 Total energy: -654.319278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.319278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.519278 (E_RNA) where: Base-Base interactions energy: -379.579 where: short stacking energy: -152.889 Base-Backbone interact. energy: -0.927 local terms energy: -146.013351 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -558.474677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.474677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.074677 (E_RNA) where: Base-Base interactions energy: -312.386 where: short stacking energy: -124.863 Base-Backbone interact. energy: 1.479 local terms energy: -134.167279 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. 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: -792.674154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.674154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.674154 (E_RNA) where: Base-Base interactions energy: -475.281 where: short stacking energy: -181.430 Base-Backbone interact. energy: 3.250 local terms energy: -176.643104 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -789.931240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.931240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.731240 (E_RNA) where: Base-Base interactions energy: -473.216 where: short stacking energy: -179.480 Base-Backbone interact. energy: -1.004 local terms energy: -173.510852 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: -142.200 (S_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: -768.438194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.438194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.438194 (E_RNA) where: Base-Base interactions energy: -452.838 where: short stacking energy: -173.071 Base-Backbone interact. energy: 0.526 local terms energy: -181.126277 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -713.868868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.868868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.468868 (E_RNA) where: Base-Base interactions energy: -412.795 where: short stacking energy: -169.938 Base-Backbone interact. energy: -0.420 local terms energy: -160.253159 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -722.722255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.722255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.922255 (E_RNA) where: Base-Base interactions energy: -420.365 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.893 local terms energy: -164.664194 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: -136.800 (S_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: 148 Temperature: 1.150000 Total energy: -720.375273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.375273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.375273 (E_RNA) where: Base-Base interactions energy: -410.160 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.083 local terms energy: -175.132249 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: -135.000 (S_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: 148 Temperature: 1.200000 Total energy: -679.826140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.826140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.626140 (E_RNA) where: Base-Base interactions energy: -378.471 where: short stacking energy: -134.780 Base-Backbone interact. energy: -1.172 local terms energy: -157.983101 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: -142.200 (S_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: 148 Temperature: 1.250000 Total energy: -597.696976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.696976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.296976 (E_RNA) where: Base-Base interactions energy: -345.835 where: short stacking energy: -135.689 Base-Backbone interact. energy: -0.680 local terms energy: -128.781702 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: -122.400 (S_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: 148 Temperature: 1.300000 Total energy: -650.660156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.660156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.860156 (E_RNA) where: Base-Base interactions energy: -363.190 where: short stacking energy: -135.388 Base-Backbone interact. energy: -0.118 local terms energy: -150.552223 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: -136.800 (S_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: 148 Temperature: 1.350000 Total energy: -546.721059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.721059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.121059 (E_RNA) where: Base-Base interactions energy: -308.741 where: short stacking energy: -125.443 Base-Backbone interact. energy: -1.251 local terms energy: -134.129430 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -10.963 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. 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: -798.926828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.926828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.726828 (E_RNA) where: Base-Base interactions energy: -466.743 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.817 local terms energy: -189.167596 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: -142.200 (S_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: -772.092515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.092515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.292515 (E_RNA) where: Base-Base interactions energy: -463.359 where: short stacking energy: -182.885 Base-Backbone interact. energy: -2.157 local terms energy: -169.776672 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -757.015012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.015012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.015012 (E_RNA) where: Base-Base interactions energy: -441.651 where: short stacking energy: -155.738 Base-Backbone interact. energy: -1.443 local terms energy: -169.921401 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: -144.000 (S_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: 149 Temperature: 1.050000 Total energy: -718.899678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.899678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.499678 (E_RNA) where: Base-Base interactions energy: -403.912 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.611 local terms energy: -173.977517 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -722.746593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.746593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.946593 (E_RNA) where: Base-Base interactions energy: -420.247 where: short stacking energy: -155.362 Base-Backbone interact. energy: 0.373 local terms energy: -166.071950 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: -136.800 (S_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: 149 Temperature: 1.150000 Total energy: -714.908094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.908094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.908094 (E_RNA) where: Base-Base interactions energy: -404.705 where: short stacking energy: -153.382 Base-Backbone interact. energy: -1.507 local terms energy: -164.695408 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: -144.000 (S_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: 149 Temperature: 1.200000 Total energy: -688.436137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.436137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.836137 (E_RNA) where: Base-Base interactions energy: -397.564 where: short stacking energy: -150.149 Base-Backbone interact. energy: -0.481 local terms energy: -160.790919 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: -129.600 (S_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: 149 Temperature: 1.250000 Total energy: -688.472053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.472053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.872053 (E_RNA) where: Base-Base interactions energy: -406.024 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.844 local terms energy: -143.004956 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: -138.600 (S_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: 149 Temperature: 1.300000 Total energy: -600.089020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.089020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.489020 (E_RNA) where: Base-Base interactions energy: -343.219 where: short stacking energy: -130.581 Base-Backbone interact. energy: 1.315 local terms energy: -137.584506 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: -120.600 (S_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: 149 Temperature: 1.350000 Total energy: -542.075744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.075744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.075744 (E_RNA) where: Base-Base interactions energy: -296.072 where: short stacking energy: -108.762 Base-Backbone interact. energy: 2.004 local terms energy: -131.007100 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: -117.000 (S_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: 150 Temperature: 0.900000 Total energy: -787.974603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.974603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.174603 (E_RNA) where: Base-Base interactions energy: -458.444 where: short stacking energy: -178.073 Base-Backbone interact. energy: -2.024 local terms energy: -190.705880 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -776.322911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.322911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.122911 (E_RNA) where: Base-Base interactions energy: -473.373 where: short stacking energy: -173.751 Base-Backbone interact. energy: 1.537 local terms energy: -162.286901 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -770.685993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.685993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.685993 (E_RNA) where: Base-Base interactions energy: -456.491 where: short stacking energy: -165.224 Base-Backbone interact. energy: -1.833 local terms energy: -168.361882 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: -144.000 (S_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: 150 Temperature: 1.050000 Total energy: -709.175444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.175444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.375444 (E_RNA) where: Base-Base interactions energy: -401.405 where: short stacking energy: -161.097 Base-Backbone interact. energy: 0.585 local terms energy: -171.554778 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -736.716308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.716308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.516308 (E_RNA) where: Base-Base interactions energy: -419.133 where: short stacking energy: -156.439 Base-Backbone interact. energy: -1.509 local terms energy: -173.874291 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -711.255741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.255741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.455741 (E_RNA) where: Base-Base interactions energy: -406.355 where: short stacking energy: -153.478 Base-Backbone interact. energy: -1.410 local terms energy: -166.691448 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: -136.800 (S_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: 150 Temperature: 1.200000 Total energy: -689.830576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.830576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.830576 (E_RNA) where: Base-Base interactions energy: -407.153 where: short stacking energy: -152.106 Base-Backbone interact. energy: 5.403 local terms energy: -153.080163 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: -135.000 (S_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: 150 Temperature: 1.250000 Total energy: -692.100303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.100303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.900303 (E_RNA) where: Base-Base interactions energy: -405.594 where: short stacking energy: -148.170 Base-Backbone interact. energy: -0.545 local terms energy: -152.761412 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -31.824 Dist. restrs. and SS energy: -133.200 (S_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: 150 Temperature: 1.300000 Total energy: -565.362772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.362772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.162772 (E_RNA) where: Base-Base interactions energy: -319.851 where: short stacking energy: -121.170 Base-Backbone interact. energy: -0.378 local terms energy: -129.933712 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -26.339 Dist. restrs. and SS energy: -115.200 (S_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: 150 Temperature: 1.350000 Total energy: -583.554628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.554628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.954628 (E_RNA) where: Base-Base interactions energy: -311.783 where: short stacking energy: -118.640 Base-Backbone interact. energy: -0.467 local terms energy: -159.704608 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: -111.600 (S_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: 151 Temperature: 0.900000 Total energy: -786.745385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.745385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.545385 (E_RNA) where: Base-Base interactions energy: -459.836 where: short stacking energy: -177.315 Base-Backbone interact. energy: -1.311 local terms energy: -192.399263 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -768.654487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.654487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.654487 (E_RNA) where: Base-Base interactions energy: -447.810 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.915 local terms energy: -175.929205 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -770.235160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.235160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.635160 (E_RNA) where: Base-Base interactions energy: -457.449 where: short stacking energy: -176.743 Base-Backbone interact. energy: -0.853 local terms energy: -173.333149 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -709.672100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.672100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.872100 (E_RNA) where: Base-Base interactions energy: -405.636 where: short stacking energy: -159.790 Base-Backbone interact. energy: 1.546 local terms energy: -168.782261 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -716.234206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.234206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.434206 (E_RNA) where: Base-Base interactions energy: -414.030 where: short stacking energy: -158.769 Base-Backbone interact. energy: -1.393 local terms energy: -164.011725 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: -136.800 (S_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: 151 Temperature: 1.150000 Total energy: -701.433637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.433637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.033637 (E_RNA) where: Base-Base interactions energy: -416.514 where: short stacking energy: -156.449 Base-Backbone interact. energy: 1.941 local terms energy: -155.459819 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -700.360848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.360848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.160848 (E_RNA) where: Base-Base interactions energy: -410.349 where: short stacking energy: -140.098 Base-Backbone interact. energy: -0.542 local terms energy: -147.270073 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: -142.200 (S_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: 151 Temperature: 1.250000 Total energy: -678.301247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.301247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.101247 (E_RNA) where: Base-Base interactions energy: -379.995 where: short stacking energy: -143.394 Base-Backbone interact. energy: 2.292 local terms energy: -167.398799 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -591.852025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.852025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.452025 (E_RNA) where: Base-Base interactions energy: -338.886 where: short stacking energy: -124.130 Base-Backbone interact. energy: -1.354 local terms energy: -129.211289 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: -122.400 (S_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: 151 Temperature: 1.350000 Total energy: -604.016821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.016821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.616821 (E_RNA) where: Base-Base interactions energy: -348.728 where: short stacking energy: -131.515 Base-Backbone interact. energy: -1.235 local terms energy: -140.653830 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -779.874977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.874977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.874977 (E_RNA) where: Base-Base interactions energy: -464.262 where: short stacking energy: -180.566 Base-Backbone interact. energy: -1.611 local terms energy: -179.001968 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -785.288877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.288877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.288877 (E_RNA) where: Base-Base interactions energy: -450.544 where: short stacking energy: -165.546 Base-Backbone interact. energy: 0.295 local terms energy: -191.039770 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -771.582991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.582991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.382991 (E_RNA) where: Base-Base interactions energy: -444.531 where: short stacking energy: -170.178 Base-Backbone interact. energy: -1.443 local terms energy: -183.408466 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -713.445917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.445917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.245917 (E_RNA) where: Base-Base interactions energy: -402.265 where: short stacking energy: -155.056 Base-Backbone interact. energy: 0.156 local terms energy: -178.137582 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: -133.200 (S_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: 152 Temperature: 1.100000 Total energy: -721.466176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.466176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.666176 (E_RNA) where: Base-Base interactions energy: -407.391 where: short stacking energy: -155.581 Base-Backbone interact. energy: -2.690 local terms energy: -174.585219 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -692.926454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.926454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.726454 (E_RNA) where: Base-Base interactions energy: -388.688 where: short stacking energy: -145.744 Base-Backbone interact. energy: 4.621 local terms energy: -166.659058 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -706.796178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.796178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.996178 (E_RNA) where: Base-Base interactions energy: -399.511 where: short stacking energy: -155.269 Base-Backbone interact. energy: -1.503 local terms energy: -168.982080 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: -136.800 (S_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: 152 Temperature: 1.250000 Total energy: -678.956849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.956849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.956849 (E_RNA) where: Base-Base interactions energy: -390.559 where: short stacking energy: -153.977 Base-Backbone interact. energy: -0.400 local terms energy: -152.998010 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: -135.000 (S_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: 152 Temperature: 1.300000 Total energy: -607.738439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.738439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.138439 (E_RNA) where: Base-Base interactions energy: -334.931 where: short stacking energy: -132.243 Base-Backbone interact. energy: -0.849 local terms energy: -151.358191 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: -120.600 (S_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: 152 Temperature: 1.350000 Total energy: -579.292801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.292801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.692801 (E_RNA) where: Base-Base interactions energy: -331.266 where: short stacking energy: -117.472 Base-Backbone interact. energy: -0.197 local terms energy: -127.229999 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -787.719631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.719631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.719631 (E_RNA) where: Base-Base interactions energy: -462.094 where: short stacking energy: -177.622 Base-Backbone interact. energy: -1.391 local terms energy: -189.234097 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -784.514887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.514887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.514887 (E_RNA) where: Base-Base interactions energy: -468.814 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.478 local terms energy: -171.222365 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -787.616536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.616536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.416536 (E_RNA) where: Base-Base interactions energy: -466.818 where: short stacking energy: -180.446 Base-Backbone interact. energy: -1.392 local terms energy: -177.206592 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -738.000187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.000187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.000187 (E_RNA) where: Base-Base interactions energy: -446.532 where: short stacking energy: -163.195 Base-Backbone interact. energy: 0.043 local terms energy: -156.510686 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -704.644568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.644568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.644568 (E_RNA) where: Base-Base interactions energy: -403.520 where: short stacking energy: -152.393 Base-Backbone interact. energy: 3.182 local terms energy: -169.305871 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -703.806444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.806444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.806444 (E_RNA) where: Base-Base interactions energy: -404.228 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.485 local terms energy: -155.093045 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -689.933005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.933005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.733005 (E_RNA) where: Base-Base interactions energy: -386.254 where: short stacking energy: -142.880 Base-Backbone interact. energy: -1.814 local terms energy: -159.665620 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: -142.200 (S_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: 153 Temperature: 1.250000 Total energy: -666.959060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.959060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.159060 (E_RNA) where: Base-Base interactions energy: -381.841 where: short stacking energy: -144.558 Base-Backbone interact. energy: -1.165 local terms energy: -147.152811 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: -136.800 (S_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: 153 Temperature: 1.300000 Total energy: -600.928355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.928355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.928355 (E_RNA) where: Base-Base interactions energy: -337.065 where: short stacking energy: -130.763 Base-Backbone interact. energy: 0.925 local terms energy: -147.788854 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: -117.000 (S_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: 153 Temperature: 1.350000 Total energy: -548.029144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.029144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.229144 (E_RNA) where: Base-Base interactions energy: -307.443 where: short stacking energy: -128.936 Base-Backbone interact. energy: -0.719 local terms energy: -130.066934 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -788.061171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.061171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.061171 (E_RNA) where: Base-Base interactions energy: -470.692 where: short stacking energy: -172.468 Base-Backbone interact. energy: -1.236 local terms energy: -172.133628 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: -144.000 (S_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: 154 Temperature: 0.950000 Total energy: -786.258803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.258803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.658803 (E_RNA) where: Base-Base interactions energy: -467.836 where: short stacking energy: -174.306 Base-Backbone interact. energy: -0.855 local terms energy: -178.967323 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -775.359012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.359012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.359012 (E_RNA) where: Base-Base interactions energy: -460.712 where: short stacking energy: -180.700 Base-Backbone interact. energy: -0.746 local terms energy: -169.900855 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -720.796619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.796619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.796619 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.916 local terms energy: -159.486668 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -732.980177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.980177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.380177 (E_RNA) where: Base-Base interactions energy: -412.357 where: short stacking energy: -169.264 Base-Backbone interact. energy: -1.161 local terms energy: -180.862029 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -703.904719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.904719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.104719 (E_RNA) where: Base-Base interactions energy: -408.140 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.900 local terms energy: -158.064808 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -675.978261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.978261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.578261 (E_RNA) where: Base-Base interactions energy: -395.185 where: short stacking energy: -147.096 Base-Backbone interact. energy: 2.741 local terms energy: -152.134313 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -683.052640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.052640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.052640 (E_RNA) where: Base-Base interactions energy: -384.417 where: short stacking energy: -148.127 Base-Backbone interact. energy: -0.933 local terms energy: -153.703386 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: -144.000 (S_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: -565.157920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.157920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.757920 (E_RNA) where: Base-Base interactions energy: -299.906 where: short stacking energy: -119.356 Base-Backbone interact. energy: -0.287 local terms energy: -151.565059 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -578.934386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.934386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.534386 (E_RNA) where: Base-Base interactions energy: -336.612 where: short stacking energy: -138.707 Base-Backbone interact. energy: 6.718 local terms energy: -126.640832 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -796.029223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.029223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.829223 (E_RNA) where: Base-Base interactions energy: -477.660 where: short stacking energy: -174.355 Base-Backbone interact. energy: -0.234 local terms energy: -175.934765 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: -142.200 (S_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: 155 Temperature: 0.950000 Total energy: -781.732469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.732469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.732469 (E_RNA) where: Base-Base interactions energy: -463.736 where: short stacking energy: -174.682 Base-Backbone interact. energy: -0.215 local terms energy: -182.782107 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -763.000800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.000800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.600800 (E_RNA) where: Base-Base interactions energy: -451.992 where: short stacking energy: -171.685 Base-Backbone interact. energy: -0.657 local terms energy: -169.951248 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: -140.400 (S_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: 155 Temperature: 1.050000 Total energy: -730.377939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.377939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377939 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.965 local terms energy: -160.354197 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: -144.000 (S_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: 155 Temperature: 1.100000 Total energy: -723.010676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.010676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.210676 (E_RNA) where: Base-Base interactions energy: -416.308 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.743 local terms energy: -169.159317 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -686.736227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.736227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.536227 (E_RNA) where: Base-Base interactions energy: -387.540 where: short stacking energy: -143.130 Base-Backbone interact. energy: -0.068 local terms energy: -165.928470 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: -133.200 (S_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: 155 Temperature: 1.200000 Total energy: -681.703121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.703121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.103121 (E_RNA) where: Base-Base interactions energy: -392.091 where: short stacking energy: -143.546 Base-Backbone interact. energy: 0.121 local terms energy: -151.133171 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -671.674474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.674474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.474474 (E_RNA) where: Base-Base interactions energy: -405.201 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.982 local terms energy: -132.291898 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: -133.200 (S_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: -582.811741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.811741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.011741 (E_RNA) where: Base-Base interactions energy: -315.051 where: short stacking energy: -139.496 Base-Backbone interact. energy: 3.875 local terms energy: -161.835999 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -592.674183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.674183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.674183 (E_RNA) where: Base-Base interactions energy: -330.960 where: short stacking energy: -140.075 Base-Backbone interact. energy: 1.137 local terms energy: -145.851144 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. 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: -792.869492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.869492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.869492 (E_RNA) where: Base-Base interactions energy: -469.799 where: short stacking energy: -170.953 Base-Backbone interact. energy: -2.234 local terms energy: -176.836356 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -781.135286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.135286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.335286 (E_RNA) where: Base-Base interactions energy: -458.713 where: short stacking energy: -178.134 Base-Backbone interact. energy: -1.553 local terms energy: -184.068896 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -768.445290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.445290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.245290 (E_RNA) where: Base-Base interactions energy: -461.419 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.824 local terms energy: -164.002142 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: -142.200 (S_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: 156 Temperature: 1.050000 Total energy: -743.577059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.577059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.577059 (E_RNA) where: Base-Base interactions energy: -421.606 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.848 local terms energy: -177.123020 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: -144.000 (S_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: 156 Temperature: 1.100000 Total energy: -712.596822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.596822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.596822 (E_RNA) where: Base-Base interactions energy: -419.248 where: short stacking energy: -153.968 Base-Backbone interact. energy: 1.541 local terms energy: -159.890603 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -691.850064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.850064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.450064 (E_RNA) where: Base-Base interactions energy: -393.962 where: short stacking energy: -141.794 Base-Backbone interact. energy: -1.661 local terms energy: -155.826497 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: -140.400 (S_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: 156 Temperature: 1.200000 Total energy: -679.218795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.218795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.218795 (E_RNA) where: Base-Base interactions energy: -384.079 where: short stacking energy: -157.900 Base-Backbone interact. energy: -1.061 local terms energy: -150.079154 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: -144.000 (S_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: 156 Temperature: 1.250000 Total energy: -672.002834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.002834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.002834 (E_RNA) where: Base-Base interactions energy: -387.106 where: short stacking energy: -144.555 Base-Backbone interact. energy: -0.362 local terms energy: -149.535080 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -597.661870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.661870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.261870 (E_RNA) where: Base-Base interactions energy: -339.569 where: short stacking energy: -132.079 Base-Backbone interact. energy: 0.554 local terms energy: -136.246769 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: -122.400 (S_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: -550.429406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.429406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.829406 (E_RNA) where: Base-Base interactions energy: -309.671 where: short stacking energy: -118.306 Base-Backbone interact. energy: 2.248 local terms energy: -131.405771 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -783.338325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.338325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.738325 (E_RNA) where: Base-Base interactions energy: -458.740 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.976 local terms energy: -185.021709 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -785.655428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.655428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.655428 (E_RNA) where: Base-Base interactions energy: -462.940 where: short stacking energy: -166.130 Base-Backbone interact. energy: -2.396 local terms energy: -176.319703 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -776.599727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.599727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.599727 (E_RNA) where: Base-Base interactions energy: -459.382 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.282 local terms energy: -172.936237 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: -144.000 (S_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: -710.934524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.934524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.734524 (E_RNA) where: Base-Base interactions energy: -404.196 where: short stacking energy: -153.446 Base-Backbone interact. energy: -1.464 local terms energy: -172.074037 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -734.154297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.154297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.954297 (E_RNA) where: Base-Base interactions energy: -435.868 where: short stacking energy: -178.043 Base-Backbone interact. energy: 0.793 local terms energy: -156.878759 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -696.715998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.715998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.715998 (E_RNA) where: Base-Base interactions energy: -411.393 where: short stacking energy: -155.478 Base-Backbone interact. energy: -1.689 local terms energy: -148.633811 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: -135.000 (S_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: 157 Temperature: 1.200000 Total energy: -664.558160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.558160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.958160 (E_RNA) where: Base-Base interactions energy: -375.909 where: short stacking energy: -139.235 Base-Backbone interact. energy: 0.399 local terms energy: -150.447927 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: -138.600 (S_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: 157 Temperature: 1.250000 Total energy: -670.290946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.290946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.090946 (E_RNA) where: Base-Base interactions energy: -395.665 where: short stacking energy: -147.396 Base-Backbone interact. energy: -1.186 local terms energy: -131.239611 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: -142.200 (S_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: 157 Temperature: 1.300000 Total energy: -600.990232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.990232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.990232 (E_RNA) where: Base-Base interactions energy: -352.425 where: short stacking energy: -136.480 Base-Backbone interact. energy: 1.924 local terms energy: -133.489583 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: -117.000 (S_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: -563.823707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.823707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.823707 (E_RNA) where: Base-Base interactions energy: -331.500 where: short stacking energy: -117.919 Base-Backbone interact. energy: 0.451 local terms energy: -124.775411 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -799.782451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.782451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.782451 (E_RNA) where: Base-Base interactions energy: -467.442 where: short stacking energy: -173.663 Base-Backbone interact. energy: -2.040 local terms energy: -186.300313 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -771.763352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.763352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.763352 (E_RNA) where: Base-Base interactions energy: -459.199 where: short stacking energy: -172.410 Base-Backbone interact. energy: 0.117 local terms energy: -168.681275 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -728.472738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.472738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.472738 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -165.035 Base-Backbone interact. energy: -1.934 local terms energy: -159.814088 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: -135.000 (S_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: 158 Temperature: 1.050000 Total energy: -772.317668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.317668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.317668 (E_RNA) where: Base-Base interactions energy: -449.829 where: short stacking energy: -158.651 Base-Backbone interact. energy: -1.520 local terms energy: -176.968830 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -714.203799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.203799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.003799 (E_RNA) where: Base-Base interactions energy: -415.148 where: short stacking energy: -164.699 Base-Backbone interact. energy: 0.805 local terms energy: -166.661097 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -734.010325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.010325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.610325 (E_RNA) where: Base-Base interactions energy: -435.895 where: short stacking energy: -164.090 Base-Backbone interact. energy: 0.385 local terms energy: -158.099663 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -680.401159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.401159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.001159 (E_RNA) where: Base-Base interactions energy: -400.967 where: short stacking energy: -145.006 Base-Backbone interact. energy: -0.678 local terms energy: -138.356320 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: -140.400 (S_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: -704.004460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.004460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.804460 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -147.315 Base-Backbone interact. energy: -1.063 local terms energy: -157.613490 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: -142.200 (S_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: 158 Temperature: 1.300000 Total energy: -596.786158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.786158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.186158 (E_RNA) where: Base-Base interactions energy: -333.178 where: short stacking energy: -137.930 Base-Backbone interact. energy: -0.635 local terms energy: -151.372168 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: -111.600 (S_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: 158 Temperature: 1.350000 Total energy: -543.900514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.900514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.100514 (E_RNA) where: Base-Base interactions energy: -317.733 where: short stacking energy: -120.725 Base-Backbone interact. energy: -0.454 local terms energy: -106.913112 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -0.625 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -790.821770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.821770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.821770 (E_RNA) where: Base-Base interactions energy: -469.702 where: short stacking energy: -179.087 Base-Backbone interact. energy: -1.398 local terms energy: -175.721418 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -756.667996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.667996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.667996 (E_RNA) where: Base-Base interactions energy: -440.473 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.150 local terms energy: -181.045508 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -721.220781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.220781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.820781 (E_RNA) where: Base-Base interactions energy: -423.422 where: short stacking energy: -146.540 Base-Backbone interact. energy: -1.603 local terms energy: -164.795889 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: -131.400 (S_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: 159 Temperature: 1.050000 Total energy: -756.292531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.292531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.092531 (E_RNA) where: Base-Base interactions energy: -441.482 where: short stacking energy: -167.934 Base-Backbone interact. energy: -2.038 local terms energy: -170.571787 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -702.654361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.654361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.454361 (E_RNA) where: Base-Base interactions energy: -405.658 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.749 local terms energy: -163.047560 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -740.315351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.315351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.115351 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -165.305 Base-Backbone interact. energy: -0.112 local terms energy: -175.639603 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: -142.200 (S_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: 159 Temperature: 1.200000 Total energy: -698.824773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.824773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.624773 (E_RNA) where: Base-Base interactions energy: -399.815 where: short stacking energy: -152.574 Base-Backbone interact. energy: 1.446 local terms energy: -158.256062 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: -142.200 (S_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: 159 Temperature: 1.250000 Total energy: -702.101867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.101867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.901867 (E_RNA) where: Base-Base interactions energy: -407.595 where: short stacking energy: -151.774 Base-Backbone interact. energy: 0.127 local terms energy: -152.433138 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: -142.200 (S_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: 159 Temperature: 1.300000 Total energy: -584.332987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.332987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.732987 (E_RNA) where: Base-Base interactions energy: -346.190 where: short stacking energy: -143.886 Base-Backbone interact. energy: 0.736 local terms energy: -127.278767 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: -111.600 (S_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: 159 Temperature: 1.350000 Total energy: -560.084259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.084259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.484259 (E_RNA) where: Base-Base interactions energy: -314.844 where: short stacking energy: -128.156 Base-Backbone interact. energy: 0.589 local terms energy: -134.229599 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -786.897042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.897042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.897042 (E_RNA) where: Base-Base interactions energy: -460.069 where: short stacking energy: -174.063 Base-Backbone interact. energy: 0.486 local terms energy: -183.313862 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -760.758073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.758073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.758073 (E_RNA) where: Base-Base interactions energy: -438.073 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.826 local terms energy: -186.858980 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: -135.000 (S_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: 160 Temperature: 1.000000 Total energy: -743.000939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.000939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.000939 (E_RNA) where: Base-Base interactions energy: -433.111 where: short stacking energy: -167.750 Base-Backbone interact. energy: 2.450 local terms energy: -177.340464 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -719.680229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.680229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.880229 (E_RNA) where: Base-Base interactions energy: -415.927 where: short stacking energy: -154.544 Base-Backbone interact. energy: -2.186 local terms energy: -164.767184 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -740.501054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.501054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.301054 (E_RNA) where: Base-Base interactions energy: -429.146 where: short stacking energy: -165.437 Base-Backbone interact. energy: 0.502 local terms energy: -169.657476 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -694.421819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.421819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.221819 (E_RNA) where: Base-Base interactions energy: -400.308 where: short stacking energy: -149.618 Base-Backbone interact. energy: -2.335 local terms energy: -158.578726 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -32.247 Dist. restrs. and SS energy: -133.200 (S_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: 160 Temperature: 1.200000 Total energy: -700.272994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.272994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.672994 (E_RNA) where: Base-Base interactions energy: -401.430 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.895 local terms energy: -159.348088 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: -138.600 (S_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: 160 Temperature: 1.250000 Total energy: -666.586168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.586168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.386168 (E_RNA) where: Base-Base interactions energy: -373.036 where: short stacking energy: -151.093 Base-Backbone interact. energy: -0.943 local terms energy: -159.406625 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: -133.200 (S_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: 160 Temperature: 1.300000 Total energy: -583.153403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.153403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.953403 (E_RNA) where: Base-Base interactions energy: -325.996 where: short stacking energy: -127.052 Base-Backbone interact. energy: 1.469 local terms energy: -143.425710 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: -115.200 (S_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: 160 Temperature: 1.350000 Total energy: -560.759639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.759639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.359639 (E_RNA) where: Base-Base interactions energy: -319.639 where: short stacking energy: -125.461 Base-Backbone interact. energy: -0.057 local terms energy: -127.662990 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -781.306854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.306854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.306854 (E_RNA) where: Base-Base interactions energy: -460.708 where: short stacking energy: -167.623 Base-Backbone interact. energy: -2.448 local terms energy: -174.151093 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: -144.000 (S_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: 161 Temperature: 0.950000 Total energy: -767.371780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.371780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.771780 (E_RNA) where: Base-Base interactions energy: -454.496 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.499 local terms energy: -173.777278 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -743.778733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.778733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.778733 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.117 local terms energy: -167.904760 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: -135.000 (S_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: 161 Temperature: 1.050000 Total energy: -742.818872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.818872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.818872 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.606 local terms energy: -166.369732 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: -144.000 (S_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: 161 Temperature: 1.100000 Total energy: -719.791455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.791455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.991455 (E_RNA) where: Base-Base interactions energy: -431.582 where: short stacking energy: -164.291 Base-Backbone interact. energy: 0.613 local terms energy: -152.022421 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: -136.800 (S_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: 161 Temperature: 1.150000 Total energy: -698.747252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.747252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.747252 (E_RNA) where: Base-Base interactions energy: -405.581 where: short stacking energy: -150.100 Base-Backbone interact. energy: 0.588 local terms energy: -158.754612 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -685.665524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.665524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.465524 (E_RNA) where: Base-Base interactions energy: -403.073 where: short stacking energy: -151.359 Base-Backbone interact. energy: -1.087 local terms energy: -148.305353 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: -133.200 (S_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: 161 Temperature: 1.250000 Total energy: -611.519758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.519758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.119758 (E_RNA) where: Base-Base interactions energy: -352.807 where: short stacking energy: -138.133 Base-Backbone interact. energy: -0.913 local terms energy: -135.399443 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -677.029505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.029505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.229505 (E_RNA) where: Base-Base interactions energy: -390.991 where: short stacking energy: -159.750 Base-Backbone interact. energy: 0.597 local terms energy: -149.834948 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: -136.800 (S_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: 161 Temperature: 1.350000 Total energy: -507.582487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.582487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.782487 (E_RNA) where: Base-Base interactions energy: -282.909 where: short stacking energy: -115.085 Base-Backbone interact. energy: 0.636 local terms energy: -124.508712 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: -100.800 (S_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: 162 Temperature: 0.900000 Total energy: -790.062312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.062312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.462312 (E_RNA) where: Base-Base interactions energy: -467.492 where: short stacking energy: -167.979 Base-Backbone interact. energy: -2.073 local terms energy: -181.897235 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -783.674724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.674724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.674724 (E_RNA) where: Base-Base interactions energy: -458.311 where: short stacking energy: -169.778 Base-Backbone interact. energy: -0.959 local terms energy: -180.405059 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: -144.000 (S_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: 162 Temperature: 1.000000 Total energy: -781.030631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.030631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.830631 (E_RNA) where: Base-Base interactions energy: -453.332 where: short stacking energy: -173.220 Base-Backbone interact. energy: -1.261 local terms energy: -184.237875 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: -142.200 (S_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: 162 Temperature: 1.050000 Total energy: -753.197057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.197057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.197057 (E_RNA) where: Base-Base interactions energy: -432.765 where: short stacking energy: -160.069 Base-Backbone interact. energy: -1.068 local terms energy: -184.363481 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: -135.000 (S_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: 162 Temperature: 1.100000 Total energy: -703.160191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.160191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.960191 (E_RNA) where: Base-Base interactions energy: -402.614 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.207 local terms energy: -167.139813 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: -133.200 (S_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: 162 Temperature: 1.150000 Total energy: -687.209277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.209277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.409277 (E_RNA) where: Base-Base interactions energy: -396.365 where: short stacking energy: -151.669 Base-Backbone interact. energy: -0.727 local terms energy: -153.317663 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -684.541641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.541641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.541641 (E_RNA) where: Base-Base interactions energy: -396.894 where: short stacking energy: -144.077 Base-Backbone interact. energy: -1.048 local terms energy: -151.600430 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: -135.000 (S_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: 162 Temperature: 1.250000 Total energy: -632.265899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.265899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.665899 (E_RNA) where: Base-Base interactions energy: -359.647 where: short stacking energy: -140.596 Base-Backbone interact. energy: -0.096 local terms energy: -151.922477 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. 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: -667.265063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.265063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.065063 (E_RNA) where: Base-Base interactions energy: -380.433 where: short stacking energy: -135.220 Base-Backbone interact. energy: -1.444 local terms energy: -143.187734 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: -142.200 (S_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: -532.898228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.898228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.898228 (E_RNA) where: Base-Base interactions energy: -291.052 where: short stacking energy: -115.052 Base-Backbone interact. energy: -0.627 local terms energy: -133.219370 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: -108.000 (S_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: 163 Temperature: 0.900000 Total energy: -777.636205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.636205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.836205 (E_RNA) where: Base-Base interactions energy: -451.747 where: short stacking energy: -169.065 Base-Backbone interact. energy: -1.402 local terms energy: -187.687748 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: -136.800 (S_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: 163 Temperature: 0.950000 Total energy: -764.177791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.177791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.177791 (E_RNA) where: Base-Base interactions energy: -448.991 where: short stacking energy: -169.054 Base-Backbone interact. energy: -2.324 local terms energy: -168.863268 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -776.505308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.505308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.505308 (E_RNA) where: Base-Base interactions energy: -452.312 where: short stacking energy: -168.549 Base-Backbone interact. energy: -0.261 local terms energy: -179.931463 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: -144.000 (S_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: 163 Temperature: 1.050000 Total energy: -709.687021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.687021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.887021 (E_RNA) where: Base-Base interactions energy: -404.333 where: short stacking energy: -161.387 Base-Backbone interact. energy: 1.923 local terms energy: -170.476816 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: -136.800 (S_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: 163 Temperature: 1.100000 Total energy: -736.209702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.209702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.209702 (E_RNA) where: Base-Base interactions energy: -433.459 where: short stacking energy: -161.373 Base-Backbone interact. energy: -1.821 local terms energy: -165.929614 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -695.270747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.270747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.070747 (E_RNA) where: Base-Base interactions energy: -399.675 where: short stacking energy: -153.174 Base-Backbone interact. energy: -0.097 local terms energy: -162.299468 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: -133.200 (S_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: 163 Temperature: 1.200000 Total energy: -664.855161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.855161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.855161 (E_RNA) where: Base-Base interactions energy: -395.496 where: short stacking energy: -153.060 Base-Backbone interact. energy: 1.241 local terms energy: -135.600143 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: -135.000 (S_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: -682.018650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.018650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.618650 (E_RNA) where: Base-Base interactions energy: -384.896 where: short stacking energy: -149.135 Base-Backbone interact. energy: -0.445 local terms energy: -156.277942 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: -140.400 (S_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: 163 Temperature: 1.300000 Total energy: -637.783747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.783747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.383747 (E_RNA) where: Base-Base interactions energy: -365.553 where: short stacking energy: -135.823 Base-Backbone interact. energy: -0.491 local terms energy: -149.340051 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -26.662 Dist. restrs. and SS energy: -122.400 (S_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: -518.631362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.631362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.631362 (E_RNA) where: Base-Base interactions energy: -294.079 where: short stacking energy: -121.672 Base-Backbone interact. energy: 2.234 local terms energy: -127.786899 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: -99.000 (S_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: 164 Temperature: 0.900000 Total energy: -771.664125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.664125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.864125 (E_RNA) where: Base-Base interactions energy: -456.589 where: short stacking energy: -167.337 Base-Backbone interact. energy: -1.933 local terms energy: -176.341406 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: -136.800 (S_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: 164 Temperature: 0.950000 Total energy: -783.476408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.476408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.676408 (E_RNA) where: Base-Base interactions energy: -463.078 where: short stacking energy: -169.548 Base-Backbone interact. energy: -1.084 local terms energy: -182.514274 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -738.573048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.573048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.773048 (E_RNA) where: Base-Base interactions energy: -431.948 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.326 local terms energy: -169.499179 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -767.456923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.456923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.256923 (E_RNA) where: Base-Base interactions energy: -461.363 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.831 local terms energy: -163.062930 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -712.901523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.901523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.901523 (E_RNA) where: Base-Base interactions energy: -423.170 where: short stacking energy: -166.358 Base-Backbone interact. energy: 3.670 local terms energy: -158.401609 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: -135.000 (S_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: 164 Temperature: 1.150000 Total energy: -713.253630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.253630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.253630 (E_RNA) where: Base-Base interactions energy: -411.125 where: short stacking energy: -155.373 Base-Backbone interact. energy: -0.295 local terms energy: -166.832767 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: -135.000 (S_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: -675.944554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.944554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.544554 (E_RNA) where: Base-Base interactions energy: -390.723 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.888 local terms energy: -152.933701 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: -131.400 (S_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: 164 Temperature: 1.250000 Total energy: -662.111675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.111675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.511675 (E_RNA) where: Base-Base interactions energy: -392.493 where: short stacking energy: -148.403 Base-Backbone interact. energy: -1.027 local terms energy: -138.991717 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: -129.600 (S_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: 164 Temperature: 1.300000 Total energy: -585.165578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.165578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.965578 (E_RNA) where: Base-Base interactions energy: -337.966 where: short stacking energy: -106.743 Base-Backbone interact. energy: -1.187 local terms energy: -121.812271 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: -124.200 (S_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: 164 Temperature: 1.350000 Total energy: -515.071995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.071995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.271995 (E_RNA) where: Base-Base interactions energy: -274.485 where: short stacking energy: -109.405 Base-Backbone interact. energy: -0.569 local terms energy: -139.218095 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: -100.800 (S_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: 165 Temperature: 0.900000 Total energy: -787.871065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.871065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.871065 (E_RNA) where: Base-Base interactions energy: -453.511 where: short stacking energy: -163.529 Base-Backbone interact. energy: 4.873 local terms energy: -195.233561 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: -144.000 (S_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: 165 Temperature: 0.950000 Total energy: -762.228582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.228582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.428582 (E_RNA) where: Base-Base interactions energy: -446.462 where: short stacking energy: -162.034 Base-Backbone interact. energy: 0.947 local terms energy: -179.913510 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -742.222718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.222718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.222718 (E_RNA) where: Base-Base interactions energy: -444.099 where: short stacking energy: -173.634 Base-Backbone interact. energy: 0.052 local terms energy: -172.175534 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -763.358886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.358886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.958886 (E_RNA) where: Base-Base interactions energy: -443.050 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.417 local terms energy: -179.492357 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -722.751530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.751530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.551530 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -168.129 Base-Backbone interact. energy: -1.404 local terms energy: -161.904261 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -724.426664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.426664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.426664 (E_RNA) where: Base-Base interactions energy: -416.786 where: short stacking energy: -152.814 Base-Backbone interact. energy: -1.196 local terms energy: -162.444888 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: -144.000 (S_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: 165 Temperature: 1.200000 Total energy: -702.647636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.647636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.647636 (E_RNA) where: Base-Base interactions energy: -398.133 where: short stacking energy: -154.969 Base-Backbone interact. energy: -2.683 local terms energy: -166.830944 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -645.046618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.046618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.446618 (E_RNA) where: Base-Base interactions energy: -360.027 where: short stacking energy: -132.828 Base-Backbone interact. energy: -0.010 local terms energy: -146.409690 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: -138.600 (S_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: 165 Temperature: 1.300000 Total energy: -582.760577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.760577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.760577 (E_RNA) where: Base-Base interactions energy: -333.771 where: short stacking energy: -133.800 Base-Backbone interact. energy: -1.206 local terms energy: -130.782991 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: -117.000 (S_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: 165 Temperature: 1.350000 Total energy: -501.475400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.475400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.675400 (E_RNA) where: Base-Base interactions energy: -280.688 where: short stacking energy: -107.803 Base-Backbone interact. energy: 1.568 local terms energy: -130.555588 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: -91.800 (S_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: 166 Temperature: 0.900000 Total energy: -793.204705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.204705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.004705 (E_RNA) where: Base-Base interactions energy: -467.190 where: short stacking energy: -179.793 Base-Backbone interact. energy: -1.726 local terms energy: -182.088720 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: -142.200 (S_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: 166 Temperature: 0.950000 Total energy: -764.485094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.485094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.485094 (E_RNA) where: Base-Base interactions energy: -443.365 where: short stacking energy: -168.011 Base-Backbone interact. energy: 0.129 local terms energy: -177.249247 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -736.308760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.308760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.508760 (E_RNA) where: Base-Base interactions energy: -437.172 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.288 local terms energy: -171.048476 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -740.396260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.396260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.396260 (E_RNA) where: Base-Base interactions energy: -429.307 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.873 local terms energy: -166.216741 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -725.987861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.987861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.787861 (E_RNA) where: Base-Base interactions energy: -418.032 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.789 local terms energy: -164.966633 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -701.972002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.972002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.972002 (E_RNA) where: Base-Base interactions energy: -408.862 where: short stacking energy: -144.611 Base-Backbone interact. energy: -0.445 local terms energy: -157.665340 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: -135.000 (S_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: 166 Temperature: 1.200000 Total energy: -695.265960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.265960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.065960 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -154.349 Base-Backbone interact. energy: 1.482 local terms energy: -155.277324 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -649.263065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.263065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.063065 (E_RNA) where: Base-Base interactions energy: -350.804 where: short stacking energy: -124.752 Base-Backbone interact. energy: -0.506 local terms energy: -164.752747 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -579.177319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.177319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.977319 (E_RNA) where: Base-Base interactions energy: -312.128 where: short stacking energy: -114.108 Base-Backbone interact. energy: -0.517 local terms energy: -142.332345 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: -124.200 (S_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: 166 Temperature: 1.350000 Total energy: -537.309653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.309653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.109653 (E_RNA) where: Base-Base interactions energy: -291.306 where: short stacking energy: -108.703 Base-Backbone interact. energy: 0.154 local terms energy: -130.956776 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: -115.200 (S_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: 167 Temperature: 0.900000 Total energy: -797.402171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.402171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.402171 (E_RNA) where: Base-Base interactions energy: -470.739 where: short stacking energy: -173.210 Base-Backbone interact. energy: -1.362 local terms energy: -181.301620 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: -144.000 (S_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: 167 Temperature: 0.950000 Total energy: -784.360838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.360838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.360838 (E_RNA) where: Base-Base interactions energy: -455.078 where: short stacking energy: -171.006 Base-Backbone interact. energy: -1.757 local terms energy: -183.525757 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -732.352606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.352606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.352606 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -169.841 Base-Backbone interact. energy: -1.060 local terms energy: -169.341830 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -732.693323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.693323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.693323 (E_RNA) where: Base-Base interactions energy: -416.652 where: short stacking energy: -156.310 Base-Backbone interact. energy: 0.310 local terms energy: -172.351267 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -735.154806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.154806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.154806 (E_RNA) where: Base-Base interactions energy: -421.313 where: short stacking energy: -156.363 Base-Backbone interact. energy: -1.169 local terms energy: -168.673206 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: -144.000 (S_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: 167 Temperature: 1.150000 Total energy: -700.484043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.484043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.484043 (E_RNA) where: Base-Base interactions energy: -400.515 where: short stacking energy: -157.352 Base-Backbone interact. energy: -1.189 local terms energy: -163.779279 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -696.878304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.878304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.678304 (E_RNA) where: Base-Base interactions energy: -403.037 where: short stacking energy: -151.361 Base-Backbone interact. energy: 0.470 local terms energy: -161.111836 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -655.678118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.678118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.478118 (E_RNA) where: Base-Base interactions energy: -372.275 where: short stacking energy: -145.902 Base-Backbone interact. energy: -0.213 local terms energy: -149.989959 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: -133.200 (S_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: 167 Temperature: 1.300000 Total energy: -610.803454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.803454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.403454 (E_RNA) where: Base-Base interactions energy: -342.210 where: short stacking energy: -131.812 Base-Backbone interact. energy: 0.791 local terms energy: -146.985051 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: -122.400 (S_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: 167 Temperature: 1.350000 Total energy: -555.997637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.997637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.397637 (E_RNA) where: Base-Base interactions energy: -322.207 where: short stacking energy: -124.401 Base-Backbone interact. energy: 3.441 local terms energy: -125.632376 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: -111.600 (S_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: 168 Temperature: 0.900000 Total energy: -788.648443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.648443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.448443 (E_RNA) where: Base-Base interactions energy: -474.025 where: short stacking energy: -176.167 Base-Backbone interact. energy: -0.704 local terms energy: -171.719554 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: -142.200 (S_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: 168 Temperature: 0.950000 Total energy: -783.454256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.454256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.454256 (E_RNA) where: Base-Base interactions energy: -469.205 where: short stacking energy: -176.121 Base-Backbone interact. energy: 1.159 local terms energy: -171.408590 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -752.166595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.166595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.166595 (E_RNA) where: Base-Base interactions energy: -432.783 where: short stacking energy: -174.418 Base-Backbone interact. energy: -0.740 local terms energy: -174.644023 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -725.993431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.993431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.593431 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -151.648 Base-Backbone interact. energy: -0.453 local terms energy: -161.057434 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -721.003804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.003804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.603804 (E_RNA) where: Base-Base interactions energy: -411.008 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.361 local terms energy: -169.234269 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: -140.400 (S_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: 168 Temperature: 1.150000 Total energy: -724.917215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.917215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.317215 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.804 local terms energy: -163.990134 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -719.197661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.197661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.997661 (E_RNA) where: Base-Base interactions energy: -413.734 where: short stacking energy: -146.580 Base-Backbone interact. energy: -0.268 local terms energy: -171.995556 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: -133.200 (S_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: 168 Temperature: 1.250000 Total energy: -652.207526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.207526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.407526 (E_RNA) where: Base-Base interactions energy: -366.710 where: short stacking energy: -142.448 Base-Backbone interact. energy: 5.665 local terms energy: -154.363043 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: -136.800 (S_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: 168 Temperature: 1.300000 Total energy: -599.422778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.422778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.622778 (E_RNA) where: Base-Base interactions energy: -326.071 where: short stacking energy: -127.827 Base-Backbone interact. energy: -0.308 local terms energy: -145.244299 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: -127.800 (S_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: 168 Temperature: 1.350000 Total energy: -571.361951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.361951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.761951 (E_RNA) where: Base-Base interactions energy: -324.856 where: short stacking energy: -129.177 Base-Backbone interact. energy: -1.211 local terms energy: -133.694707 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: -111.600 (S_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: 169 Temperature: 0.900000 Total energy: -790.146127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.146127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.346127 (E_RNA) where: Base-Base interactions energy: -465.381 where: short stacking energy: -177.190 Base-Backbone interact. energy: -1.779 local terms energy: -186.186262 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: -136.800 (S_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: 169 Temperature: 0.950000 Total energy: -775.651955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.651955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.051955 (E_RNA) where: Base-Base interactions energy: -458.249 where: short stacking energy: -168.131 Base-Backbone interact. energy: -1.348 local terms energy: -177.454556 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -754.302996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.302996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.102996 (E_RNA) where: Base-Base interactions energy: -441.490 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.752 local terms energy: -169.860780 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -743.095310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.095310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.695310 (E_RNA) where: Base-Base interactions energy: -443.109 where: short stacking energy: -175.107 Base-Backbone interact. energy: 0.825 local terms energy: -160.410732 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -723.747555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.747555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.747555 (E_RNA) where: Base-Base interactions energy: -413.113 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.220 local terms energy: -166.414436 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -696.272632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.272632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.072632 (E_RNA) where: Base-Base interactions energy: -403.165 where: short stacking energy: -156.875 Base-Backbone interact. energy: -1.464 local terms energy: -158.443591 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: -133.200 (S_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: 169 Temperature: 1.200000 Total energy: -707.780833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.780833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.780833 (E_RNA) where: Base-Base interactions energy: -405.755 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.617 local terms energy: -166.408968 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: -135.000 (S_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: 169 Temperature: 1.250000 Total energy: -674.947167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.947167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.947167 (E_RNA) where: Base-Base interactions energy: -387.264 where: short stacking energy: -144.938 Base-Backbone interact. energy: -0.702 local terms energy: -151.980788 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: -135.000 (S_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: 169 Temperature: 1.300000 Total energy: -582.145355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.145355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.145355 (E_RNA) where: Base-Base interactions energy: -317.300 where: short stacking energy: -121.589 Base-Backbone interact. energy: -0.663 local terms energy: -147.182865 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: -117.000 (S_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: 169 Temperature: 1.350000 Total energy: -570.438571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.438571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.438571 (E_RNA) where: Base-Base interactions energy: -330.268 where: short stacking energy: -135.207 Base-Backbone interact. energy: 4.401 local terms energy: -136.571586 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: -108.000 (S_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: 170 Temperature: 0.900000 Total energy: -801.841540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.841540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.641540 (E_RNA) where: Base-Base interactions energy: -476.809 where: short stacking energy: -173.917 Base-Backbone interact. energy: -1.309 local terms energy: -181.523617 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: -142.200 (S_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: 170 Temperature: 0.950000 Total energy: -786.103534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.103534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.703534 (E_RNA) where: Base-Base interactions energy: -467.786 where: short stacking energy: -175.072 Base-Backbone interact. energy: -1.136 local terms energy: -176.781378 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -737.782858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.782858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.182858 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -172.613 Base-Backbone interact. energy: -1.039 local terms energy: -173.217692 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -762.548038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.548038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.348038 (E_RNA) where: Base-Base interactions energy: -445.578 where: short stacking energy: -171.338 Base-Backbone interact. energy: -3.785 local terms energy: -170.985294 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -718.708598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.708598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.708598 (E_RNA) where: Base-Base interactions energy: -409.608 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.591 local terms energy: -164.510301 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -703.033520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.033520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.033520 (E_RNA) where: Base-Base interactions energy: -406.543 where: short stacking energy: -146.153 Base-Backbone interact. energy: 0.506 local terms energy: -161.997083 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: -135.000 (S_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: 170 Temperature: 1.200000 Total energy: -709.827898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.827898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.827898 (E_RNA) where: Base-Base interactions energy: -413.661 where: short stacking energy: -161.581 Base-Backbone interact. energy: 2.843 local terms energy: -164.009736 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -658.104627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.104627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.304627 (E_RNA) where: Base-Base interactions energy: -377.970 where: short stacking energy: -134.127 Base-Backbone interact. energy: 1.184 local terms energy: -144.518743 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: -136.800 (S_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: 170 Temperature: 1.300000 Total energy: -583.849239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.849239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.449239 (E_RNA) where: Base-Base interactions energy: -333.841 where: short stacking energy: -135.129 Base-Backbone interact. energy: 0.385 local terms energy: -136.993255 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: -113.400 (S_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: -586.341124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.341124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.141124 (E_RNA) where: Base-Base interactions energy: -326.428 where: short stacking energy: -134.759 Base-Backbone interact. energy: -0.788 local terms energy: -143.925562 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: -115.200 (S_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: 171 Temperature: 0.900000 Total energy: -794.947188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.947188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.747188 (E_RNA) where: Base-Base interactions energy: -486.665 where: short stacking energy: -172.353 Base-Backbone interact. energy: -1.245 local terms energy: -164.836910 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: -142.200 (S_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: 171 Temperature: 0.950000 Total energy: -777.490058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.490058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.090058 (E_RNA) where: Base-Base interactions energy: -462.325 where: short stacking energy: -167.031 Base-Backbone interact. energy: 0.681 local terms energy: -175.445934 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -733.683718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.683718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.483718 (E_RNA) where: Base-Base interactions energy: -408.040 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.559 local terms energy: -182.884923 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -757.414783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.414783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.214783 (E_RNA) where: Base-Base interactions energy: -447.649 where: short stacking energy: -165.521 Base-Backbone interact. energy: -1.824 local terms energy: -165.742381 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -706.261822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.261822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.861822 (E_RNA) where: Base-Base interactions energy: -416.580 where: short stacking energy: -155.242 Base-Backbone interact. energy: 0.702 local terms energy: -149.983759 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: -140.400 (S_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: 171 Temperature: 1.150000 Total energy: -706.282441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.282441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.082441 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.071 local terms energy: -154.511646 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -689.194896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.194896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.394896 (E_RNA) where: Base-Base interactions energy: -410.294 where: short stacking energy: -150.373 Base-Backbone interact. energy: -2.056 local terms energy: -140.045387 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: -136.800 (S_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: 171 Temperature: 1.250000 Total energy: -592.958131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.958131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.358131 (E_RNA) where: Base-Base interactions energy: -320.529 where: short stacking energy: -131.108 Base-Backbone interact. energy: -0.633 local terms energy: -160.196454 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -650.642042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.642042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.642042 (E_RNA) where: Base-Base interactions energy: -371.765 where: short stacking energy: -135.783 Base-Backbone interact. energy: -1.353 local terms energy: -142.524664 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: -135.000 (S_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: -570.322395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.322395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.722395 (E_RNA) where: Base-Base interactions energy: -337.889 where: short stacking energy: -128.131 Base-Backbone interact. energy: -0.651 local terms energy: -111.182250 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -30.441 Dist. restrs. and SS energy: -120.600 (S_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: 172 Temperature: 0.900000 Total energy: -777.766896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.766896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.966896 (E_RNA) where: Base-Base interactions energy: -462.026 where: short stacking energy: -158.893 Base-Backbone interact. energy: -1.773 local terms energy: -177.168293 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: -136.800 (S_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: 172 Temperature: 0.950000 Total energy: -791.985804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.985804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.385804 (E_RNA) where: Base-Base interactions energy: -474.657 where: short stacking energy: -174.087 Base-Backbone interact. energy: -1.286 local terms energy: -177.443190 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: -138.600 (S_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: 172 Temperature: 1.000000 Total energy: -782.571693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.571693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.171693 (E_RNA) where: Base-Base interactions energy: -463.151 where: short stacking energy: -176.663 Base-Backbone interact. energy: -0.886 local terms energy: -178.134554 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -710.602873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.602873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.602873 (E_RNA) where: Base-Base interactions energy: -411.305 where: short stacking energy: -167.628 Base-Backbone interact. energy: 0.599 local terms energy: -164.896928 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -716.127721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.127721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.527721 (E_RNA) where: Base-Base interactions energy: -420.978 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.519 local terms energy: -156.031086 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: -138.600 (S_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: 172 Temperature: 1.150000 Total energy: -703.366550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.366550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.166550 (E_RNA) where: Base-Base interactions energy: -400.988 where: short stacking energy: -152.175 Base-Backbone interact. energy: 0.686 local terms energy: -160.864485 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -694.723886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.723886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.723886 (E_RNA) where: Base-Base interactions energy: -401.326 where: short stacking energy: -152.585 Base-Backbone interact. energy: -1.143 local terms energy: -157.254911 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: -135.000 (S_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: 172 Temperature: 1.250000 Total energy: -616.960110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.960110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.360110 (E_RNA) where: Base-Base interactions energy: -330.286 where: short stacking energy: -135.341 Base-Backbone interact. energy: 0.585 local terms energy: -166.658983 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -641.008868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.008868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.608868 (E_RNA) where: Base-Base interactions energy: -362.674 where: short stacking energy: -132.553 Base-Backbone interact. energy: -0.196 local terms energy: -146.739484 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: -131.400 (S_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: 172 Temperature: 1.350000 Total energy: -542.705027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.705027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.305027 (E_RNA) where: Base-Base interactions energy: -299.140 where: short stacking energy: -117.957 Base-Backbone interact. energy: 1.017 local terms energy: -131.182776 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: -113.400 (S_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: 173 Temperature: 0.900000 Total energy: -791.781146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.781146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.781146 (E_RNA) where: Base-Base interactions energy: -471.360 where: short stacking energy: -180.981 Base-Backbone interact. energy: -1.211 local terms energy: -184.210220 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: -135.000 (S_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: 173 Temperature: 0.950000 Total energy: -780.646180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.646180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.446180 (E_RNA) where: Base-Base interactions energy: -458.564 where: short stacking energy: -170.768 Base-Backbone interact. energy: 1.020 local terms energy: -180.902505 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: -142.200 (S_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: 173 Temperature: 1.000000 Total energy: -763.864295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.864295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.464295 (E_RNA) where: Base-Base interactions energy: -439.405 where: short stacking energy: -157.166 Base-Backbone interact. energy: 7.370 local terms energy: -191.429220 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -710.464579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.464579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.464579 (E_RNA) where: Base-Base interactions energy: -408.112 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.330 local terms energy: -167.022233 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: -135.000 (S_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: 173 Temperature: 1.100000 Total energy: -690.392734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.392734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.592734 (E_RNA) where: Base-Base interactions energy: -400.036 where: short stacking energy: -157.394 Base-Backbone interact. energy: -1.567 local terms energy: -151.989462 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: -136.800 (S_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: 173 Temperature: 1.150000 Total energy: -702.400064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.400064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.000064 (E_RNA) where: Base-Base interactions energy: -410.984 where: short stacking energy: -157.810 Base-Backbone interact. energy: 1.602 local terms energy: -152.617707 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -699.055461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.055461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.255461 (E_RNA) where: Base-Base interactions energy: -416.513 where: short stacking energy: -165.167 Base-Backbone interact. energy: -2.760 local terms energy: -142.982380 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: -136.800 (S_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: 173 Temperature: 1.250000 Total energy: -654.535902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.535902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.135902 (E_RNA) where: Base-Base interactions energy: -372.709 where: short stacking energy: -139.059 Base-Backbone interact. energy: -0.662 local terms energy: -149.765317 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: -131.400 (S_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: 173 Temperature: 1.300000 Total energy: -598.774777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.774777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.374777 (E_RNA) where: Base-Base interactions energy: -344.476 where: short stacking energy: -135.330 Base-Backbone interact. energy: 1.562 local terms energy: -133.461278 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: -122.400 (S_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: 173 Temperature: 1.350000 Total energy: -541.307204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.307204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.307204 (E_RNA) where: Base-Base interactions energy: -291.921 where: short stacking energy: -111.570 Base-Backbone interact. energy: -1.597 local terms energy: -139.789281 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: -108.000 (S_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: 174 Temperature: 0.900000 Total energy: -811.485379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.485379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.485379 (E_RNA) where: Base-Base interactions energy: -487.391 where: short stacking energy: -181.354 Base-Backbone interact. energy: -1.303 local terms energy: -178.791115 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: -144.000 (S_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: 174 Temperature: 0.950000 Total energy: -789.640197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.640197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.640197 (E_RNA) where: Base-Base interactions energy: -475.596 where: short stacking energy: -174.854 Base-Backbone interact. energy: -1.378 local terms energy: -177.665625 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -733.498951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.498951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.898951 (E_RNA) where: Base-Base interactions energy: -418.157 where: short stacking energy: -163.308 Base-Backbone interact. energy: -1.118 local terms energy: -175.623205 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: -138.600 (S_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: 174 Temperature: 1.050000 Total energy: -738.978610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.978610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.378610 (E_RNA) where: Base-Base interactions energy: -444.101 where: short stacking energy: -180.557 Base-Backbone interact. energy: -0.505 local terms energy: -155.771769 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: -138.600 (S_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: 174 Temperature: 1.100000 Total energy: -690.578281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.578281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.178281 (E_RNA) where: Base-Base interactions energy: -392.548 where: short stacking energy: -145.741 Base-Backbone interact. energy: 0.931 local terms energy: -167.561412 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: -131.400 (S_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: 174 Temperature: 1.150000 Total energy: -702.205431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.205431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.205431 (E_RNA) where: Base-Base interactions energy: -400.805 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.532 local terms energy: -165.867651 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -693.360484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.360484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.160484 (E_RNA) where: Base-Base interactions energy: -419.162 where: short stacking energy: -149.589 Base-Backbone interact. energy: -2.580 local terms energy: -138.418945 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: -133.200 (S_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: 174 Temperature: 1.250000 Total energy: -676.881778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.881778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.081778 (E_RNA) where: Base-Base interactions energy: -370.211 where: short stacking energy: -146.750 Base-Backbone interact. energy: -0.030 local terms energy: -169.840670 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: -136.800 (S_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: 174 Temperature: 1.300000 Total energy: -537.884390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.884390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.484390 (E_RNA) where: Base-Base interactions energy: -292.352 where: short stacking energy: -120.094 Base-Backbone interact. energy: 2.036 local terms energy: -143.167886 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -578.936382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.936382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.336382 (E_RNA) where: Base-Base interactions energy: -325.106 where: short stacking energy: -135.757 Base-Backbone interact. energy: 0.970 local terms energy: -143.200777 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: -111.600 (S_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: 175 Temperature: 0.900000 Total energy: -802.557593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.557593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.557593 (E_RNA) where: Base-Base interactions energy: -471.605 where: short stacking energy: -174.984 Base-Backbone interact. energy: -1.037 local terms energy: -185.915642 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -749.338591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.338591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.338591 (E_RNA) where: Base-Base interactions energy: -428.536 where: short stacking energy: -176.412 Base-Backbone interact. energy: -1.216 local terms energy: -175.587204 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -759.475122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.475122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.275122 (E_RNA) where: Base-Base interactions energy: -455.893 where: short stacking energy: -171.029 Base-Backbone interact. energy: -1.960 local terms energy: -168.422353 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: -133.200 (S_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: 175 Temperature: 1.050000 Total energy: -724.439796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.439796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.839796 (E_RNA) where: Base-Base interactions energy: -416.423 where: short stacking energy: -163.088 Base-Backbone interact. energy: 0.238 local terms energy: -169.653901 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -740.835677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.835677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.435677 (E_RNA) where: Base-Base interactions energy: -440.753 where: short stacking energy: -162.486 Base-Backbone interact. energy: -1.272 local terms energy: -158.410589 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -705.428169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.428169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.828169 (E_RNA) where: Base-Base interactions energy: -409.006 where: short stacking energy: -170.670 Base-Backbone interact. energy: 0.187 local terms energy: -167.009807 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: -129.600 (S_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: 175 Temperature: 1.200000 Total energy: -693.876938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.876938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.476938 (E_RNA) where: Base-Base interactions energy: -400.998 where: short stacking energy: -156.833 Base-Backbone interact. energy: 0.461 local terms energy: -152.939874 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: -140.400 (S_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: 175 Temperature: 1.250000 Total energy: -663.316434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.316434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.516434 (E_RNA) where: Base-Base interactions energy: -375.644 where: short stacking energy: -153.859 Base-Backbone interact. energy: 1.316 local terms energy: -152.188741 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: -136.800 (S_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: 175 Temperature: 1.300000 Total energy: -577.392443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.392443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.192443 (E_RNA) where: Base-Base interactions energy: -330.436 where: short stacking energy: -119.160 Base-Backbone interact. energy: -0.024 local terms energy: -131.732642 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -584.428690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.428690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.628690 (E_RNA) where: Base-Base interactions energy: -330.588 where: short stacking energy: -134.535 Base-Backbone interact. energy: 3.373 local terms energy: -138.413944 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: -118.800 (S_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: 176 Temperature: 0.900000 Total energy: -805.933425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.933425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.533425 (E_RNA) where: Base-Base interactions energy: -488.059 where: short stacking energy: -173.419 Base-Backbone interact. energy: -0.627 local terms energy: -176.847488 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -737.206087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.206087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.006087 (E_RNA) where: Base-Base interactions energy: -426.131 where: short stacking energy: -160.043 Base-Backbone interact. energy: -1.119 local terms energy: -167.756078 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -776.098926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.098926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.298926 (E_RNA) where: Base-Base interactions energy: -461.221 where: short stacking energy: -177.746 Base-Backbone interact. energy: 0.235 local terms energy: -178.312635 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: -136.800 (S_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: 176 Temperature: 1.050000 Total energy: -713.238638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.238638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.438638 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.352 local terms energy: -155.031282 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -733.990534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.990534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.390534 (E_RNA) where: Base-Base interactions energy: -416.749 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.640 local terms energy: -178.000832 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -709.261134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.261134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.661134 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -165.927 Base-Backbone interact. energy: -1.348 local terms energy: -145.206429 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: -138.600 (S_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: 176 Temperature: 1.200000 Total energy: -676.463779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.463779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.463779 (E_RNA) where: Base-Base interactions energy: -393.544 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.669 local terms energy: -147.251662 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: -135.000 (S_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: 176 Temperature: 1.250000 Total energy: -691.411663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.411663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.011663 (E_RNA) where: Base-Base interactions energy: -399.299 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.919 local terms energy: -159.793205 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: -131.400 (S_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: 176 Temperature: 1.300000 Total energy: -554.544900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.544900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.944900 (E_RNA) where: Base-Base interactions energy: -316.942 where: short stacking energy: -105.682 Base-Backbone interact. energy: 2.060 local terms energy: -128.063303 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: -111.600 (S_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: 176 Temperature: 1.350000 Total energy: -572.085488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.085488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.485488 (E_RNA) where: Base-Base interactions energy: -319.130 where: short stacking energy: -127.383 Base-Backbone interact. energy: -0.291 local terms energy: -132.064735 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: -120.600 (S_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: 177 Temperature: 0.900000 Total energy: -802.851442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.851442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.651442 (E_RNA) where: Base-Base interactions energy: -463.316 where: short stacking energy: -176.801 Base-Backbone interact. energy: -0.784 local terms energy: -196.551071 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -766.849841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.849841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.049841 (E_RNA) where: Base-Base interactions energy: -453.292 where: short stacking energy: -169.205 Base-Backbone interact. energy: -1.279 local terms energy: -175.479450 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -750.618436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.618436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.418436 (E_RNA) where: Base-Base interactions energy: -432.836 where: short stacking energy: -158.734 Base-Backbone interact. energy: 5.691 local terms energy: -181.274121 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -738.359886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.359886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.759886 (E_RNA) where: Base-Base interactions energy: -428.899 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.781 local terms energy: -170.079093 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: -138.600 (S_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: 177 Temperature: 1.100000 Total energy: -704.526264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.526264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.326264 (E_RNA) where: Base-Base interactions energy: -408.810 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.615 local terms energy: -152.901263 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -715.313461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.313461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.113461 (E_RNA) where: Base-Base interactions energy: -412.740 where: short stacking energy: -143.382 Base-Backbone interact. energy: 0.171 local terms energy: -169.544498 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: -133.200 (S_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: 177 Temperature: 1.200000 Total energy: -683.730765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.730765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.730765 (E_RNA) where: Base-Base interactions energy: -397.664 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.771 local terms energy: -150.296214 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: -135.000 (S_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: 177 Temperature: 1.250000 Total energy: -703.168530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.168530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.368530 (E_RNA) where: Base-Base interactions energy: -402.122 where: short stacking energy: -158.862 Base-Backbone interact. energy: 0.206 local terms energy: -164.452866 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: -136.800 (S_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: 177 Temperature: 1.300000 Total energy: -573.437719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.437719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.437719 (E_RNA) where: Base-Base interactions energy: -325.615 where: short stacking energy: -128.008 Base-Backbone interact. energy: 0.110 local terms energy: -139.932748 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: -108.000 (S_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: 177 Temperature: 1.350000 Total energy: -597.097056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.097056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.497056 (E_RNA) where: Base-Base interactions energy: -333.074 where: short stacking energy: -134.487 Base-Backbone interact. energy: 0.613 local terms energy: -144.035934 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -784.814637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.814637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.014637 (E_RNA) where: Base-Base interactions energy: -464.560 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.612 local terms energy: -182.843059 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: -136.800 (S_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: 178 Temperature: 0.950000 Total energy: -795.925893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.925893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.725893 (E_RNA) where: Base-Base interactions energy: -473.048 where: short stacking energy: -177.034 Base-Backbone interact. energy: -1.037 local terms energy: -179.641436 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: -142.200 (S_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: 178 Temperature: 1.000000 Total energy: -740.965155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.965155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.165155 (E_RNA) where: Base-Base interactions energy: -420.274 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.966 local terms energy: -182.924913 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -719.443054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.443054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.043054 (E_RNA) where: Base-Base interactions energy: -401.959 where: short stacking energy: -151.564 Base-Backbone interact. energy: 1.822 local terms energy: -178.906160 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -712.928262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.928262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.528262 (E_RNA) where: Base-Base interactions energy: -410.447 where: short stacking energy: -158.542 Base-Backbone interact. energy: -1.064 local terms energy: -170.017441 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: -131.400 (S_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: 178 Temperature: 1.150000 Total energy: -682.562413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.562413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.362413 (E_RNA) where: Base-Base interactions energy: -385.076 where: short stacking energy: -147.197 Base-Backbone interact. energy: -0.787 local terms energy: -163.499702 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -692.726715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.726715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.526715 (E_RNA) where: Base-Base interactions energy: -397.981 where: short stacking energy: -157.949 Base-Backbone interact. energy: 1.291 local terms energy: -153.837042 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: -142.200 (S_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: 178 Temperature: 1.250000 Total energy: -658.852635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.852635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.652635 (E_RNA) where: Base-Base interactions energy: -377.275 where: short stacking energy: -132.135 Base-Backbone interact. energy: 1.665 local terms energy: -150.043000 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: -133.200 (S_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: 178 Temperature: 1.300000 Total energy: -578.717047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.717047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.917047 (E_RNA) where: Base-Base interactions energy: -325.416 where: short stacking energy: -122.646 Base-Backbone interact. energy: -0.294 local terms energy: -134.207335 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: -118.800 (S_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: 178 Temperature: 1.350000 Total energy: -528.477128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.477128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.877128 (E_RNA) where: Base-Base interactions energy: -302.963 where: short stacking energy: -135.517 Base-Backbone interact. energy: -0.576 local terms energy: -122.337480 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -778.944007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.944007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.144007 (E_RNA) where: Base-Base interactions energy: -462.206 where: short stacking energy: -162.855 Base-Backbone interact. energy: 1.439 local terms energy: -181.377950 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: -136.800 (S_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: 179 Temperature: 0.950000 Total energy: -798.153380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.153380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.753380 (E_RNA) where: Base-Base interactions energy: -478.813 where: short stacking energy: -174.044 Base-Backbone interact. energy: -1.736 local terms energy: -177.204881 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: -140.400 (S_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: 179 Temperature: 1.000000 Total energy: -735.648437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.648437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.248437 (E_RNA) where: Base-Base interactions energy: -427.097 where: short stacking energy: -168.374 Base-Backbone interact. energy: -1.062 local terms energy: -167.090019 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -721.336958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.336958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.336958 (E_RNA) where: Base-Base interactions energy: -419.984 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.112 local terms energy: -166.240913 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -703.789336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.789336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.389336 (E_RNA) where: Base-Base interactions energy: -413.119 where: short stacking energy: -157.578 Base-Backbone interact. energy: 1.382 local terms energy: -151.653110 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -723.645466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.645466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.645466 (E_RNA) where: Base-Base interactions energy: -413.240 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.114 local terms energy: -166.290894 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: -144.000 (S_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: 179 Temperature: 1.200000 Total energy: -670.686121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.686121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.486121 (E_RNA) where: Base-Base interactions energy: -384.979 where: short stacking energy: -157.302 Base-Backbone interact. energy: -1.443 local terms energy: -151.064215 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: -133.200 (S_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: 179 Temperature: 1.250000 Total energy: -663.300221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.300221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.300221 (E_RNA) where: Base-Base interactions energy: -376.021 where: short stacking energy: -136.720 Base-Backbone interact. energy: -1.188 local terms energy: -151.091490 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -619.333399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.333399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.333399 (E_RNA) where: Base-Base interactions energy: -369.360 where: short stacking energy: -138.267 Base-Backbone interact. energy: 3.586 local terms energy: -145.559498 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: -108.000 (S_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: 179 Temperature: 1.350000 Total energy: -554.373161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.373161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.973161 (E_RNA) where: Base-Base interactions energy: -306.927 where: short stacking energy: -117.320 Base-Backbone interact. energy: -0.695 local terms energy: -142.351620 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: -104.400 (S_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: 180 Temperature: 0.900000 Total energy: -807.657572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.657572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.657572 (E_RNA) where: Base-Base interactions energy: -476.622 where: short stacking energy: -175.120 Base-Backbone interact. energy: -2.081 local terms energy: -184.954713 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -770.726447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.726447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.926447 (E_RNA) where: Base-Base interactions energy: -454.393 where: short stacking energy: -168.085 Base-Backbone interact. energy: -2.674 local terms energy: -176.859357 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -736.188930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.188930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.388930 (E_RNA) where: Base-Base interactions energy: -425.236 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.628 local terms energy: -173.524424 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: -136.800 (S_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: 180 Temperature: 1.050000 Total energy: -715.526168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.526168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.526168 (E_RNA) where: Base-Base interactions energy: -413.210 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.650 local terms energy: -157.666392 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -719.343748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.343748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.143748 (E_RNA) where: Base-Base interactions energy: -415.631 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.725 local terms energy: -160.787992 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -668.165715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.165715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.565715 (E_RNA) where: Base-Base interactions energy: -397.795 where: short stacking energy: -153.840 Base-Backbone interact. energy: 4.381 local terms energy: -145.151475 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: -129.600 (S_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: 180 Temperature: 1.200000 Total energy: -693.034339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.034339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.034339 (E_RNA) where: Base-Base interactions energy: -389.804 where: short stacking energy: -146.393 Base-Backbone interact. energy: -0.563 local terms energy: -167.667119 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -677.502216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.502216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.702216 (E_RNA) where: Base-Base interactions energy: -380.511 where: short stacking energy: -151.812 Base-Backbone interact. energy: -2.055 local terms energy: -158.136730 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: -136.800 (S_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: 180 Temperature: 1.300000 Total energy: -540.789618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.789618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.189618 (E_RNA) where: Base-Base interactions energy: -304.837 where: short stacking energy: -124.111 Base-Backbone interact. energy: -1.407 local terms energy: -131.944933 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -585.103456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.103456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.903456 (E_RNA) where: Base-Base interactions energy: -343.945 where: short stacking energy: -135.132 Base-Backbone interact. energy: 2.164 local terms energy: -128.122971 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: -115.200 (S_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: 181 Temperature: 0.900000 Total energy: -808.966005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.966005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.366005 (E_RNA) where: Base-Base interactions energy: -483.511 where: short stacking energy: -180.904 Base-Backbone interact. energy: -1.643 local terms energy: -185.212255 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -777.208870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.208870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.208870 (E_RNA) where: Base-Base interactions energy: -459.943 where: short stacking energy: -174.680 Base-Backbone interact. energy: -2.165 local terms energy: -171.100875 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -734.898982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.898982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.098982 (E_RNA) where: Base-Base interactions energy: -421.340 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.893 local terms energy: -175.866391 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: -136.800 (S_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: 181 Temperature: 1.050000 Total energy: -716.840135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.840135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.640135 (E_RNA) where: Base-Base interactions energy: -410.973 where: short stacking energy: -163.674 Base-Backbone interact. energy: -1.001 local terms energy: -162.666222 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -725.453475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.453475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.453475 (E_RNA) where: Base-Base interactions energy: -413.985 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.463 local terms energy: -167.005313 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: -144.000 (S_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: 181 Temperature: 1.150000 Total energy: -686.375170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.375170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.175170 (E_RNA) where: Base-Base interactions energy: -388.149 where: short stacking energy: -152.080 Base-Backbone interact. energy: -1.339 local terms energy: -163.687872 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -674.470917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.470917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.670917 (E_RNA) where: Base-Base interactions energy: -394.086 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.527 local terms energy: -143.057388 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -569.499393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.499393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.699393 (E_RNA) where: Base-Base interactions energy: -315.520 where: short stacking energy: -120.026 Base-Backbone interact. energy: 1.391 local terms energy: -145.570264 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -661.289649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.289649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.089649 (E_RNA) where: Base-Base interactions energy: -382.623 where: short stacking energy: -141.733 Base-Backbone interact. energy: -1.083 local terms energy: -144.383503 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -553.058146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.058146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.458146 (E_RNA) where: Base-Base interactions energy: -294.324 where: short stacking energy: -119.897 Base-Backbone interact. energy: -0.842 local terms energy: -146.291396 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: -111.600 (S_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: 182 Temperature: 0.900000 Total energy: -807.497330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.497330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.097330 (E_RNA) where: Base-Base interactions energy: -478.249 where: short stacking energy: -178.355 Base-Backbone interact. energy: -0.153 local terms energy: -188.694688 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: -140.400 (S_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: 182 Temperature: 0.950000 Total energy: -784.233093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.233093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.233093 (E_RNA) where: Base-Base interactions energy: -466.027 where: short stacking energy: -170.405 Base-Backbone interact. energy: -0.469 local terms energy: -173.736642 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: -144.000 (S_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: 182 Temperature: 1.000000 Total energy: -741.823551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.823551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.423551 (E_RNA) where: Base-Base interactions energy: -423.041 where: short stacking energy: -160.472 Base-Backbone interact. energy: -1.986 local terms energy: -176.397231 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -723.667661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.667661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.267661 (E_RNA) where: Base-Base interactions energy: -413.566 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.334 local terms energy: -178.367908 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -725.675740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.675740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.275740 (E_RNA) where: Base-Base interactions energy: -411.094 where: short stacking energy: -161.952 Base-Backbone interact. energy: 0.954 local terms energy: -175.135521 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: -140.400 (S_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: 182 Temperature: 1.150000 Total energy: -675.262255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.262255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.062255 (E_RNA) where: Base-Base interactions energy: -387.860 where: short stacking energy: -151.017 Base-Backbone interact. energy: -1.219 local terms energy: -152.982478 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -684.187610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.187610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.187610 (E_RNA) where: Base-Base interactions energy: -397.298 where: short stacking energy: -157.756 Base-Backbone interact. energy: 1.222 local terms energy: -144.111990 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: -144.000 (S_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: 182 Temperature: 1.250000 Total energy: -582.211619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.211619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.611619 (E_RNA) where: Base-Base interactions energy: -328.337 where: short stacking energy: -119.964 Base-Backbone interact. energy: -2.273 local terms energy: -140.002104 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -680.274529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.274529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.274529 (E_RNA) where: Base-Base interactions energy: -390.853 where: short stacking energy: -148.758 Base-Backbone interact. energy: 3.060 local terms energy: -157.481071 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -546.648589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.648589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.048589 (E_RNA) where: Base-Base interactions energy: -296.449 where: short stacking energy: -105.445 Base-Backbone interact. energy: 2.167 local terms energy: -131.766307 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: -120.600 (S_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: 183 Temperature: 0.900000 Total energy: -811.828651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.828651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.628651 (E_RNA) where: Base-Base interactions energy: -489.276 where: short stacking energy: -175.733 Base-Backbone interact. energy: 2.445 local terms energy: -182.798176 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: -142.200 (S_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: 183 Temperature: 0.950000 Total energy: -778.010201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.010201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.010201 (E_RNA) where: Base-Base interactions energy: -461.634 where: short stacking energy: -165.951 Base-Backbone interact. energy: -1.793 local terms energy: -170.583207 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: -144.000 (S_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: 183 Temperature: 1.000000 Total energy: -736.789434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.789434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.789434 (E_RNA) where: Base-Base interactions energy: -416.361 where: short stacking energy: -160.932 Base-Backbone interact. energy: -0.814 local terms energy: -175.614276 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -727.930665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.930665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.530665 (E_RNA) where: Base-Base interactions energy: -424.777 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.350 local terms energy: -162.404076 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -728.505939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.505939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.305939 (E_RNA) where: Base-Base interactions energy: -426.495 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.606 local terms energy: -168.205332 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: -133.200 (S_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: 183 Temperature: 1.150000 Total energy: -687.639100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.639100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.439100 (E_RNA) where: Base-Base interactions energy: -394.002 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.582 local terms energy: -159.855369 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -669.266323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.266323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.066323 (E_RNA) where: Base-Base interactions energy: -375.638 where: short stacking energy: -135.657 Base-Backbone interact. energy: 0.570 local terms energy: -151.998815 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -692.968989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.968989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.968989 (E_RNA) where: Base-Base interactions energy: -393.547 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.949 local terms energy: -154.472928 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: -144.000 (S_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: 183 Temperature: 1.300000 Total energy: -569.955369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.955369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.955369 (E_RNA) where: Base-Base interactions energy: -326.384 where: short stacking energy: -121.166 Base-Backbone interact. energy: 2.475 local terms energy: -138.046782 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -531.245693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.245693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.845693 (E_RNA) where: Base-Base interactions energy: -293.582 where: short stacking energy: -102.998 Base-Backbone interact. energy: 2.179 local terms energy: -126.442509 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: -113.400 (S_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: 184 Temperature: 0.900000 Total energy: -788.555678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.555678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.355678 (E_RNA) where: Base-Base interactions energy: -466.164 where: short stacking energy: -179.168 Base-Backbone interact. energy: 0.066 local terms energy: -180.258080 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: -142.200 (S_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: 184 Temperature: 0.950000 Total energy: -792.018042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.018042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.018042 (E_RNA) where: Base-Base interactions energy: -469.356 where: short stacking energy: -184.791 Base-Backbone interact. energy: -3.194 local terms energy: -175.468493 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: -144.000 (S_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: 184 Temperature: 1.000000 Total energy: -741.552973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.552973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.352973 (E_RNA) where: Base-Base interactions energy: -414.124 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.190 local terms energy: -185.039272 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -701.036741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.036741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.036741 (E_RNA) where: Base-Base interactions energy: -404.051 where: short stacking energy: -153.267 Base-Backbone interact. energy: -1.539 local terms energy: -160.447073 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -709.605686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.605686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.005686 (E_RNA) where: Base-Base interactions energy: -405.234 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.989 local terms energy: -173.783155 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: -129.600 (S_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: 184 Temperature: 1.150000 Total energy: -691.420356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.420356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.420356 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -162.552 Base-Backbone interact. energy: -1.041 local terms energy: -153.222988 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: -135.000 (S_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: 184 Temperature: 1.200000 Total energy: -696.971336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.971336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.171336 (E_RNA) where: Base-Base interactions energy: -416.691 where: short stacking energy: -158.912 Base-Backbone interact. energy: 0.811 local terms energy: -144.291373 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -668.329176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.329176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.529176 (E_RNA) where: Base-Base interactions energy: -388.075 where: short stacking energy: -144.691 Base-Backbone interact. energy: -0.341 local terms energy: -143.113359 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -571.607559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.607559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.207559 (E_RNA) where: Base-Base interactions energy: -316.952 where: short stacking energy: -123.958 Base-Backbone interact. energy: 0.246 local terms energy: -141.501610 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: -113.400 (S_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: 184 Temperature: 1.350000 Total energy: -539.608877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.608877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.408877 (E_RNA) where: Base-Base interactions energy: -302.571 where: short stacking energy: -124.207 Base-Backbone interact. energy: -0.277 local terms energy: -130.561044 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: -106.200 (S_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: 185 Temperature: 0.900000 Total energy: -785.734811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.734811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.734811 (E_RNA) where: Base-Base interactions energy: -454.716 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.991 local terms energy: -186.028190 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: -144.000 (S_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: 185 Temperature: 0.950000 Total energy: -801.126317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.126317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.126317 (E_RNA) where: Base-Base interactions energy: -481.738 where: short stacking energy: -177.838 Base-Backbone interact. energy: -2.920 local terms energy: -172.468182 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: -144.000 (S_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: 185 Temperature: 1.000000 Total energy: -748.471917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.471917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.271917 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -185.026 Base-Backbone interact. energy: -0.344 local terms energy: -176.988938 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -730.229141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.229141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.629141 (E_RNA) where: Base-Base interactions energy: -422.258 where: short stacking energy: -174.475 Base-Backbone interact. energy: -0.950 local terms energy: -177.420968 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -53.209 Dist. restrs. and SS energy: -129.600 (S_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: 185 Temperature: 1.100000 Total energy: -695.966549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.966549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.966549 (E_RNA) where: Base-Base interactions energy: -398.997 where: short stacking energy: -161.596 Base-Backbone interact. energy: -1.064 local terms energy: -160.905729 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: -135.000 (S_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: 185 Temperature: 1.150000 Total energy: -693.545208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.545208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.945208 (E_RNA) where: Base-Base interactions energy: -397.161 where: short stacking energy: -149.169 Base-Backbone interact. energy: -1.044 local terms energy: -156.740015 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: -138.600 (S_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: 185 Temperature: 1.200000 Total energy: -680.204035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.204035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.404035 (E_RNA) where: Base-Base interactions energy: -383.678 where: short stacking energy: -144.314 Base-Backbone interact. energy: -0.303 local terms energy: -159.422961 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -644.561556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.561556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.761556 (E_RNA) where: Base-Base interactions energy: -380.169 where: short stacking energy: -136.238 Base-Backbone interact. energy: -0.996 local terms energy: -126.597116 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: -136.800 (S_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: 185 Temperature: 1.300000 Total energy: -578.677817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.677817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.077817 (E_RNA) where: Base-Base interactions energy: -325.167 where: short stacking energy: -135.831 Base-Backbone interact. energy: 0.768 local terms energy: -142.678852 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: -111.600 (S_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: 185 Temperature: 1.350000 Total energy: -517.631277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.631277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.431277 (E_RNA) where: Base-Base interactions energy: -298.693 where: short stacking energy: -133.063 Base-Backbone interact. energy: -0.642 local terms energy: -121.096032 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: -97.200 (S_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: 186 Temperature: 0.900000 Total energy: -813.219655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.219655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.219655 (E_RNA) where: Base-Base interactions energy: -484.460 where: short stacking energy: -176.885 Base-Backbone interact. energy: -2.090 local terms energy: -182.668859 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: -144.000 (S_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: 186 Temperature: 0.950000 Total energy: -773.911197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.911197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.911197 (E_RNA) where: Base-Base interactions energy: -459.668 where: short stacking energy: -171.480 Base-Backbone interact. energy: -1.373 local terms energy: -177.869654 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: -135.000 (S_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: 186 Temperature: 1.000000 Total energy: -737.328147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.328147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.528147 (E_RNA) where: Base-Base interactions energy: -430.342 where: short stacking energy: -168.728 Base-Backbone interact. energy: -1.664 local terms energy: -177.522291 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: -127.800 (S_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: 186 Temperature: 1.050000 Total energy: -733.650458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.650458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.050458 (E_RNA) where: Base-Base interactions energy: -420.536 where: short stacking energy: -169.416 Base-Backbone interact. energy: -0.488 local terms energy: -174.027055 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: -138.600 (S_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: 186 Temperature: 1.100000 Total energy: -726.511692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.511692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.311692 (E_RNA) where: Base-Base interactions energy: -416.759 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.574 local terms energy: -166.978530 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: -142.200 (S_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: 186 Temperature: 1.150000 Total energy: -692.647569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.647569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.447569 (E_RNA) where: Base-Base interactions energy: -398.272 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.317 local terms energy: -160.858612 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -684.715330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.715330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.515330 (E_RNA) where: Base-Base interactions energy: -392.572 where: short stacking energy: -154.574 Base-Backbone interact. energy: 0.688 local terms energy: -159.630662 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -630.959512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.959512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.759512 (E_RNA) where: Base-Base interactions energy: -362.553 where: short stacking energy: -128.240 Base-Backbone interact. energy: -1.232 local terms energy: -133.974885 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: -133.200 (S_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: 186 Temperature: 1.300000 Total energy: -567.876332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.876332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.476332 (E_RNA) where: Base-Base interactions energy: -324.249 where: short stacking energy: -137.686 Base-Backbone interact. energy: -0.123 local terms energy: -139.103579 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -489.667248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.667248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.467248 (E_RNA) where: Base-Base interactions energy: -279.149 where: short stacking energy: -110.796 Base-Backbone interact. energy: -1.122 local terms energy: -121.196660 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -23.770 Dist. restrs. and SS energy: -88.200 (S_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: 187 Temperature: 0.900000 Total energy: -800.396761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.396761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.196761 (E_RNA) where: Base-Base interactions energy: -478.985 where: short stacking energy: -173.191 Base-Backbone interact. energy: -1.280 local terms energy: -177.931324 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: -142.200 (S_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: 187 Temperature: 0.950000 Total energy: -772.776519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.776519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.576519 (E_RNA) where: Base-Base interactions energy: -466.313 where: short stacking energy: -163.774 Base-Backbone interact. energy: -2.020 local terms energy: -171.244348 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: -133.200 (S_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: -747.919232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.919232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.119232 (E_RNA) where: Base-Base interactions energy: -444.557 where: short stacking energy: -172.144 Base-Backbone interact. energy: -0.167 local terms energy: -175.395288 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: -127.800 (S_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: 187 Temperature: 1.050000 Total energy: -723.375185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.375185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.975185 (E_RNA) where: Base-Base interactions energy: -424.744 where: short stacking energy: -168.929 Base-Backbone interact. energy: -1.410 local terms energy: -156.821767 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -712.810697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.810697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.410697 (E_RNA) where: Base-Base interactions energy: -408.370 where: short stacking energy: -158.561 Base-Backbone interact. energy: 0.298 local terms energy: -164.338624 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: -140.400 (S_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: 187 Temperature: 1.150000 Total energy: -684.977255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.977255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.977255 (E_RNA) where: Base-Base interactions energy: -389.088 where: short stacking energy: -149.214 Base-Backbone interact. energy: -2.415 local terms energy: -149.474363 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: -144.000 (S_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: 187 Temperature: 1.200000 Total energy: -671.675051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.675051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.475051 (E_RNA) where: Base-Base interactions energy: -385.141 where: short stacking energy: -153.002 Base-Backbone interact. energy: 0.941 local terms energy: -154.275427 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -581.199005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.199005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.999005 (E_RNA) where: Base-Base interactions energy: -324.602 where: short stacking energy: -111.888 Base-Backbone interact. energy: 1.985 local terms energy: -134.382840 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -583.520270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.520270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.120270 (E_RNA) where: Base-Base interactions energy: -330.464 where: short stacking energy: -114.782 Base-Backbone interact. energy: 0.530 local terms energy: -140.186334 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -543.252535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.252535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.852535 (E_RNA) where: Base-Base interactions energy: -292.959 where: short stacking energy: -119.954 Base-Backbone interact. energy: 1.031 local terms energy: -146.925179 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: -104.400 (S_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: 188 Temperature: 0.900000 Total energy: -807.595558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.595558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.595558 (E_RNA) where: Base-Base interactions energy: -488.941 where: short stacking energy: -181.096 Base-Backbone interact. energy: 0.194 local terms energy: -174.849220 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: -144.000 (S_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: 188 Temperature: 0.950000 Total energy: -764.954283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.954283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.154283 (E_RNA) where: Base-Base interactions energy: -450.311 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.967 local terms energy: -176.876237 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: -136.800 (S_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: 188 Temperature: 1.000000 Total energy: -734.895468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.895468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.295468 (E_RNA) where: Base-Base interactions energy: -428.109 where: short stacking energy: -174.473 Base-Backbone interact. energy: -1.660 local terms energy: -175.526217 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: -129.600 (S_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: 188 Temperature: 1.050000 Total energy: -723.248449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.248449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.848449 (E_RNA) where: Base-Base interactions energy: -426.010 where: short stacking energy: -161.534 Base-Backbone interact. energy: -2.735 local terms energy: -154.104088 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: -140.400 (S_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: 188 Temperature: 1.100000 Total energy: -680.372994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.372994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.572994 (E_RNA) where: Base-Base interactions energy: -373.025 where: short stacking energy: -144.596 Base-Backbone interact. energy: -0.319 local terms energy: -170.228792 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -701.200881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.200881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.800881 (E_RNA) where: Base-Base interactions energy: -406.133 where: short stacking energy: -163.877 Base-Backbone interact. energy: 0.183 local terms energy: -154.850181 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: -140.400 (S_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: 188 Temperature: 1.200000 Total energy: -670.795403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.795403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.995403 (E_RNA) where: Base-Base interactions energy: -376.729 where: short stacking energy: -141.390 Base-Backbone interact. energy: -1.312 local terms energy: -155.955339 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: -136.800 (S_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: 188 Temperature: 1.250000 Total energy: -605.762900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.762900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.362900 (E_RNA) where: Base-Base interactions energy: -341.766 where: short stacking energy: -125.110 Base-Backbone interact. energy: 0.477 local terms energy: -142.073770 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: -122.400 (S_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: 188 Temperature: 1.300000 Total energy: -570.639624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.639624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.639624 (E_RNA) where: Base-Base interactions energy: -325.590 where: short stacking energy: -122.543 Base-Backbone interact. energy: 0.181 local terms energy: -137.230455 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: -108.000 (S_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: 188 Temperature: 1.350000 Total energy: -556.226088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.226088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.426088 (E_RNA) where: Base-Base interactions energy: -316.757 where: short stacking energy: -137.795 Base-Backbone interact. energy: 1.030 local terms energy: -139.699409 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: -100.800 (S_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: 189 Temperature: 0.900000 Total energy: -803.163949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.163949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.763949 (E_RNA) where: Base-Base interactions energy: -481.814 where: short stacking energy: -184.590 Base-Backbone interact. energy: 1.279 local terms energy: -182.228355 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: -140.400 (S_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: 189 Temperature: 0.950000 Total energy: -752.265821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.265821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.065821 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -159.267 Base-Backbone interact. energy: 1.196 local terms energy: -177.822003 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: -133.200 (S_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: 189 Temperature: 1.000000 Total energy: -720.538830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.538830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.738830 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.381 local terms energy: -174.072966 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: -136.800 (S_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: 189 Temperature: 1.050000 Total energy: -716.043721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.043721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.843721 (E_RNA) where: Base-Base interactions energy: -409.787 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.357 local terms energy: -172.699909 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: -133.200 (S_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: 189 Temperature: 1.100000 Total energy: -698.327126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.327126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.127126 (E_RNA) where: Base-Base interactions energy: -396.253 where: short stacking energy: -148.035 Base-Backbone interact. energy: 2.368 local terms energy: -162.241986 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -705.413797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.413797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.213797 (E_RNA) where: Base-Base interactions energy: -404.714 where: short stacking energy: -170.661 Base-Backbone interact. energy: 0.040 local terms energy: -158.540082 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: -142.200 (S_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: 189 Temperature: 1.200000 Total energy: -684.795139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.795139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.795139 (E_RNA) where: Base-Base interactions energy: -386.267 where: short stacking energy: -153.447 Base-Backbone interact. energy: 0.290 local terms energy: -163.818188 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: -135.000 (S_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: 189 Temperature: 1.250000 Total energy: -596.722733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.722733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.322733 (E_RNA) where: Base-Base interactions energy: -344.768 where: short stacking energy: -140.678 Base-Backbone interact. energy: 1.195 local terms energy: -139.750274 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -587.668528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.668528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.668528 (E_RNA) where: Base-Base interactions energy: -340.459 where: short stacking energy: -120.995 Base-Backbone interact. energy: -0.252 local terms energy: -120.957547 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: -126.000 (S_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: 189 Temperature: 1.350000 Total energy: -553.462091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.462091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.062091 (E_RNA) where: Base-Base interactions energy: -305.955 where: short stacking energy: -132.383 Base-Backbone interact. energy: 0.786 local terms energy: -143.893092 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: -104.400 (S_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: 190 Temperature: 0.900000 Total energy: -803.212531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.212531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.212531 (E_RNA) where: Base-Base interactions energy: -472.163 where: short stacking energy: -180.112 Base-Backbone interact. energy: -1.187 local terms energy: -185.863005 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: -144.000 (S_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: 190 Temperature: 0.950000 Total energy: -774.858911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.858911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.858911 (E_RNA) where: Base-Base interactions energy: -459.116 where: short stacking energy: -174.029 Base-Backbone interact. energy: 0.247 local terms energy: -171.990010 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: -144.000 (S_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: 190 Temperature: 1.000000 Total energy: -713.118523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.118523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.318523 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.536 local terms energy: -157.251125 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -718.177659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.177659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.377659 (E_RNA) where: Base-Base interactions energy: -408.378 where: short stacking energy: -157.134 Base-Backbone interact. energy: -1.100 local terms energy: -171.899791 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -720.509441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.509441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.509441 (E_RNA) where: Base-Base interactions energy: -404.262 where: short stacking energy: -158.182 Base-Backbone interact. energy: -1.148 local terms energy: -171.099736 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -702.646811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.646811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.446811 (E_RNA) where: Base-Base interactions energy: -403.221 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.904 local terms energy: -156.321612 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: -142.200 (S_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: 190 Temperature: 1.200000 Total energy: -689.041639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.041639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.041639 (E_RNA) where: Base-Base interactions energy: -391.212 where: short stacking energy: -145.899 Base-Backbone interact. energy: -0.446 local terms energy: -162.383497 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: -135.000 (S_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: 190 Temperature: 1.250000 Total energy: -586.727954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.727954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.127954 (E_RNA) where: Base-Base interactions energy: -324.024 where: short stacking energy: -120.685 Base-Backbone interact. energy: -0.454 local terms energy: -150.649202 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -592.477514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.477514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.877514 (E_RNA) where: Base-Base interactions energy: -337.559 where: short stacking energy: -112.955 Base-Backbone interact. energy: 0.991 local terms energy: -126.309986 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: -129.600 (S_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: -498.553000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.553000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.953000 (E_RNA) where: Base-Base interactions energy: -264.623 where: short stacking energy: -104.274 Base-Backbone interact. energy: 3.485 local terms energy: -134.814734 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: -102.600 (S_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: 191 Temperature: 0.900000 Total energy: -796.042920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.042920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.042920 (E_RNA) where: Base-Base interactions energy: -468.995 where: short stacking energy: -182.927 Base-Backbone interact. energy: 0.103 local terms energy: -183.150463 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: -144.000 (S_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: 191 Temperature: 0.950000 Total energy: -799.045828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.045828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.045828 (E_RNA) where: Base-Base interactions energy: -463.106 where: short stacking energy: -174.207 Base-Backbone interact. energy: -1.368 local terms energy: -190.571871 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -729.675758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.675758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.875758 (E_RNA) where: Base-Base interactions energy: -417.612 where: short stacking energy: -171.305 Base-Backbone interact. energy: -1.036 local terms energy: -174.227375 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: -136.800 (S_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: 191 Temperature: 1.050000 Total energy: -718.483977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.483977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.083977 (E_RNA) where: Base-Base interactions energy: -415.534 where: short stacking energy: -163.033 Base-Backbone interact. energy: -0.263 local terms energy: -162.287012 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -722.159997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.159997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.359997 (E_RNA) where: Base-Base interactions energy: -418.751 where: short stacking energy: -168.893 Base-Backbone interact. energy: 0.146 local terms energy: -166.754691 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: -136.800 (S_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: 191 Temperature: 1.150000 Total energy: -691.474132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.474132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.074132 (E_RNA) where: Base-Base interactions energy: -388.645 where: short stacking energy: -147.942 Base-Backbone interact. energy: -1.246 local terms energy: -161.182874 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: -140.400 (S_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: 191 Temperature: 1.200000 Total energy: -692.279245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.279245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.079245 (E_RNA) where: Base-Base interactions energy: -404.555 where: short stacking energy: -148.071 Base-Backbone interact. energy: 0.286 local terms energy: -154.810491 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: -133.200 (S_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: 191 Temperature: 1.250000 Total energy: -588.660863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.660863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.060863 (E_RNA) where: Base-Base interactions energy: -336.823 where: short stacking energy: -124.727 Base-Backbone interact. energy: 1.271 local terms energy: -132.509020 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -566.791859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.791859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.391859 (E_RNA) where: Base-Base interactions energy: -326.194 where: short stacking energy: -123.112 Base-Backbone interact. energy: 2.562 local terms energy: -129.759644 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: -113.400 (S_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: -539.433957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.433957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.833957 (E_RNA) where: Base-Base interactions energy: -301.091 where: short stacking energy: -128.568 Base-Backbone interact. energy: 1.364 local terms energy: -137.106440 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: -102.600 (S_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: 192 Temperature: 0.900000 Total energy: -804.788830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.788830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.788830 (E_RNA) where: Base-Base interactions energy: -478.631 where: short stacking energy: -179.873 Base-Backbone interact. energy: 4.542 local terms energy: -186.700349 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: -144.000 (S_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: 192 Temperature: 0.950000 Total energy: -777.425694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.425694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.425694 (E_RNA) where: Base-Base interactions energy: -453.370 where: short stacking energy: -163.212 Base-Backbone interact. energy: -2.061 local terms energy: -177.994772 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: -144.000 (S_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: 192 Temperature: 1.000000 Total energy: -732.675897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.675897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.675897 (E_RNA) where: Base-Base interactions energy: -415.498 where: short stacking energy: -158.581 Base-Backbone interact. energy: -2.352 local terms energy: -179.826599 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: -135.000 (S_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: 192 Temperature: 1.050000 Total energy: -716.471858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.471858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.871858 (E_RNA) where: Base-Base interactions energy: -407.448 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.761 local terms energy: -169.662819 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -714.517549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.517549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.517549 (E_RNA) where: Base-Base interactions energy: -408.812 where: short stacking energy: -154.751 Base-Backbone interact. energy: -1.284 local terms energy: -169.420990 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: -135.000 (S_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: 192 Temperature: 1.150000 Total energy: -698.736690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.736690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.936690 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -167.556 Base-Backbone interact. energy: 0.684 local terms energy: -148.586945 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: -136.800 (S_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: -685.337073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.337073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.537073 (E_RNA) where: Base-Base interactions energy: -392.072 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.270 local terms energy: -156.195780 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: -136.800 (S_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: 192 Temperature: 1.250000 Total energy: -598.297913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.297913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.697913 (E_RNA) where: Base-Base interactions energy: -347.980 where: short stacking energy: -125.365 Base-Backbone interact. energy: -0.996 local terms energy: -128.721703 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -543.593341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.593341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.993341 (E_RNA) where: Base-Base interactions energy: -313.710 where: short stacking energy: -124.106 Base-Backbone interact. energy: 2.633 local terms energy: -129.916630 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -562.067425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.067425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.867425 (E_RNA) where: Base-Base interactions energy: -302.122 where: short stacking energy: -112.486 Base-Backbone interact. energy: 0.253 local terms energy: -144.998610 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: -115.200 (S_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: 193 Temperature: 0.900000 Total energy: -811.711025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.711025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.511025 (E_RNA) where: Base-Base interactions energy: -485.969 where: short stacking energy: -188.536 Base-Backbone interact. energy: 6.053 local terms energy: -189.595049 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -785.779886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.779886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.779886 (E_RNA) where: Base-Base interactions energy: -454.515 where: short stacking energy: -171.895 Base-Backbone interact. energy: -1.989 local terms energy: -185.275092 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: -144.000 (S_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: 193 Temperature: 1.000000 Total energy: -722.283295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.283295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.483295 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -166.123 Base-Backbone interact. energy: -1.498 local terms energy: -170.788656 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -735.046454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.046454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.446454 (E_RNA) where: Base-Base interactions energy: -430.654 where: short stacking energy: -177.783 Base-Backbone interact. energy: -0.566 local terms energy: -165.226053 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -721.245528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.245528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.845528 (E_RNA) where: Base-Base interactions energy: -417.305 where: short stacking energy: -158.106 Base-Backbone interact. energy: -0.373 local terms energy: -163.167749 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: -140.400 (S_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: 193 Temperature: 1.150000 Total energy: -695.150055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.150055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.950055 (E_RNA) where: Base-Base interactions energy: -408.467 where: short stacking energy: -147.463 Base-Backbone interact. energy: -0.691 local terms energy: -143.792084 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: -142.200 (S_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: 193 Temperature: 1.200000 Total energy: -691.512782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.512782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.912782 (E_RNA) where: Base-Base interactions energy: -398.038 where: short stacking energy: -151.892 Base-Backbone interact. energy: 0.173 local terms energy: -155.047365 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: -138.600 (S_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: 193 Temperature: 1.250000 Total energy: -615.491984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.491984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.691984 (E_RNA) where: Base-Base interactions energy: -334.665 where: short stacking energy: -131.016 Base-Backbone interact. energy: -2.047 local terms energy: -150.979773 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: -127.800 (S_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: 193 Temperature: 1.300000 Total energy: -492.304513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.304513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.104513 (E_RNA) where: Base-Base interactions energy: -267.563 where: short stacking energy: -98.915 Base-Backbone interact. energy: -1.008 local terms energy: -126.534030 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -553.521909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.521909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.521909 (E_RNA) where: Base-Base interactions energy: -320.666 where: short stacking energy: -124.746 Base-Backbone interact. energy: 0.088 local terms energy: -124.943948 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -789.836965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.836965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.836965 (E_RNA) where: Base-Base interactions energy: -456.295 where: short stacking energy: -175.356 Base-Backbone interact. energy: -1.641 local terms energy: -187.901298 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -795.775007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.775007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.375007 (E_RNA) where: Base-Base interactions energy: -478.971 where: short stacking energy: -178.630 Base-Backbone interact. energy: 0.842 local terms energy: -177.246129 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: -140.400 (S_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: 194 Temperature: 1.000000 Total energy: -717.372055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.372055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.972055 (E_RNA) where: Base-Base interactions energy: -406.214 where: short stacking energy: -166.672 Base-Backbone interact. energy: -1.146 local terms energy: -169.612339 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -710.753886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.753886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.153886 (E_RNA) where: Base-Base interactions energy: -404.018 where: short stacking energy: -165.571 Base-Backbone interact. energy: 1.740 local terms energy: -169.876769 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -722.301287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.301287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.501287 (E_RNA) where: Base-Base interactions energy: -428.493 where: short stacking energy: -172.370 Base-Backbone interact. energy: 4.010 local terms energy: -161.017907 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: -136.800 (S_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: 194 Temperature: 1.150000 Total energy: -700.871626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.871626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.871626 (E_RNA) where: Base-Base interactions energy: -409.458 where: short stacking energy: -153.618 Base-Backbone interact. energy: -1.889 local terms energy: -145.524947 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: -144.000 (S_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: 194 Temperature: 1.200000 Total energy: -687.861865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.861865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.861865 (E_RNA) where: Base-Base interactions energy: -397.931 where: short stacking energy: -147.735 Base-Backbone interact. energy: -1.093 local terms energy: -153.837887 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -609.931931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.931931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.331931 (E_RNA) where: Base-Base interactions energy: -352.950 where: short stacking energy: -141.106 Base-Backbone interact. energy: -1.203 local terms energy: -135.178515 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -565.470777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.470777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.470777 (E_RNA) where: Base-Base interactions energy: -305.776 where: short stacking energy: -124.679 Base-Backbone interact. energy: 0.374 local terms energy: -152.069387 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -28.167 Dist. restrs. and SS energy: -108.000 (S_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: 194 Temperature: 1.350000 Total energy: -491.770886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.770886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.170886 (E_RNA) where: Base-Base interactions energy: -265.261 where: short stacking energy: -108.364 Base-Backbone interact. energy: 0.164 local terms energy: -133.073372 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -787.848065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.848065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.648065 (E_RNA) where: Base-Base interactions energy: -463.975 where: short stacking energy: -177.747 Base-Backbone interact. energy: -1.037 local terms energy: -180.636542 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: -142.200 (S_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: 195 Temperature: 0.950000 Total energy: -796.444814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.444814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.244814 (E_RNA) where: Base-Base interactions energy: -479.986 where: short stacking energy: -173.765 Base-Backbone interact. energy: -1.904 local terms energy: -172.355161 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: -142.200 (S_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: 195 Temperature: 1.000000 Total energy: -716.985056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.985056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.185056 (E_RNA) where: Base-Base interactions energy: -408.231 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.827 local terms energy: -171.126779 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: -136.800 (S_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: 195 Temperature: 1.050000 Total energy: -743.453982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.453982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.053982 (E_RNA) where: Base-Base interactions energy: -429.215 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.825 local terms energy: -173.014629 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -697.751473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.751473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.951473 (E_RNA) where: Base-Base interactions energy: -397.697 where: short stacking energy: -144.782 Base-Backbone interact. energy: -1.432 local terms energy: -161.822897 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -713.140704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.140704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.740704 (E_RNA) where: Base-Base interactions energy: -403.379 where: short stacking energy: -151.072 Base-Backbone interact. energy: 0.916 local terms energy: -170.277796 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: -140.400 (S_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: 195 Temperature: 1.200000 Total energy: -708.464110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.464110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.264110 (E_RNA) where: Base-Base interactions energy: -412.662 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.846 local terms energy: -152.756124 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -609.568626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.568626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.168626 (E_RNA) where: Base-Base interactions energy: -336.813 where: short stacking energy: -127.778 Base-Backbone interact. energy: -1.885 local terms energy: -148.470504 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: -122.400 (S_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: 195 Temperature: 1.300000 Total energy: -570.297090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.297090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.697090 (E_RNA) where: Base-Base interactions energy: -302.871 where: short stacking energy: -125.070 Base-Backbone interact. energy: 0.007 local terms energy: -155.832204 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: -111.600 (S_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: 195 Temperature: 1.350000 Total energy: -486.997165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.997165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.797165 (E_RNA) where: Base-Base interactions energy: -272.155 where: short stacking energy: -109.131 Base-Backbone interact. energy: 1.471 local terms energy: -119.112940 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: -97.200 (S_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: 196 Temperature: 0.900000 Total energy: -808.898886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.898886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.898886 (E_RNA) where: Base-Base interactions energy: -487.287 where: short stacking energy: -180.009 Base-Backbone interact. energy: 0.756 local terms energy: -178.367521 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -773.855443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.855443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.655443 (E_RNA) where: Base-Base interactions energy: -447.047 where: short stacking energy: -166.442 Base-Backbone interact. energy: -1.372 local terms energy: -183.236672 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: -142.200 (S_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: 196 Temperature: 1.000000 Total energy: -733.819795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.819795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.819795 (E_RNA) where: Base-Base interactions energy: -434.058 where: short stacking energy: -160.261 Base-Backbone interact. energy: -1.060 local terms energy: -154.702263 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -707.416360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.416360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.616360 (E_RNA) where: Base-Base interactions energy: -407.692 where: short stacking energy: -156.278 Base-Backbone interact. energy: -0.384 local terms energy: -162.539936 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: -136.800 (S_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: 196 Temperature: 1.100000 Total energy: -713.096636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.096636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.696636 (E_RNA) where: Base-Base interactions energy: -403.618 where: short stacking energy: -160.613 Base-Backbone interact. energy: -1.174 local terms energy: -167.904595 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: -140.400 (S_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: 196 Temperature: 1.150000 Total energy: -701.838213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.838213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.038213 (E_RNA) where: Base-Base interactions energy: -402.927 where: short stacking energy: -149.846 Base-Backbone interact. energy: -0.012 local terms energy: -162.098966 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: -136.800 (S_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: 196 Temperature: 1.200000 Total energy: -694.805862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.805862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.605862 (E_RNA) where: Base-Base interactions energy: -405.945 where: short stacking energy: -151.330 Base-Backbone interact. energy: -1.039 local terms energy: -145.621688 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -596.140630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.140630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.340630 (E_RNA) where: Base-Base interactions energy: -336.646 where: short stacking energy: -127.393 Base-Backbone interact. energy: -1.224 local terms energy: -130.470127 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: -127.800 (S_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: 196 Temperature: 1.300000 Total energy: -563.252928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.252928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.852928 (E_RNA) where: Base-Base interactions energy: -319.499 where: short stacking energy: -125.759 Base-Backbone interact. energy: -0.704 local terms energy: -129.649110 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: -113.400 (S_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: -519.306472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.306472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.106472 (E_RNA) where: Base-Base interactions energy: -292.156 where: short stacking energy: -104.857 Base-Backbone interact. energy: 3.683 local terms energy: -124.634079 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: -106.200 (S_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: 197 Temperature: 0.900000 Total energy: -803.172042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.172042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.972042 (E_RNA) where: Base-Base interactions energy: -471.563 where: short stacking energy: -175.268 Base-Backbone interact. energy: -1.111 local terms energy: -188.298194 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: -142.200 (S_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: 197 Temperature: 0.950000 Total energy: -749.285084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.285084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.285084 (E_RNA) where: Base-Base interactions energy: -440.760 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.091 local terms energy: -164.434067 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -768.522933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.522933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.122933 (E_RNA) where: Base-Base interactions energy: -456.331 where: short stacking energy: -171.708 Base-Backbone interact. energy: -1.760 local terms energy: -170.032007 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: -140.400 (S_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: 197 Temperature: 1.050000 Total energy: -719.284773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.284773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.884773 (E_RNA) where: Base-Base interactions energy: -404.023 where: short stacking energy: -152.842 Base-Backbone interact. energy: -1.320 local terms energy: -173.541815 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -708.820110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.820110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.020110 (E_RNA) where: Base-Base interactions energy: -399.245 where: short stacking energy: -153.162 Base-Backbone interact. energy: -0.837 local terms energy: -171.938303 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: -136.800 (S_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: -723.271103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.271103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.071103 (E_RNA) where: Base-Base interactions energy: -425.792 where: short stacking energy: -169.666 Base-Backbone interact. energy: 0.890 local terms energy: -156.168804 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: -142.200 (S_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: 197 Temperature: 1.200000 Total energy: -670.791513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.791513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.791513 (E_RNA) where: Base-Base interactions energy: -366.482 where: short stacking energy: -140.303 Base-Backbone interact. energy: 1.204 local terms energy: -170.513156 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: -135.000 (S_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: 197 Temperature: 1.250000 Total energy: -597.464173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.464173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.864173 (E_RNA) where: Base-Base interactions energy: -331.916 where: short stacking energy: -126.323 Base-Backbone interact. energy: -0.239 local terms energy: -144.709423 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -624.819555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.819555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.219555 (E_RNA) where: Base-Base interactions energy: -355.119 where: short stacking energy: -128.945 Base-Backbone interact. energy: 1.390 local terms energy: -141.489855 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: -129.600 (S_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: -537.692261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.692261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.692261 (E_RNA) where: Base-Base interactions energy: -295.385 where: short stacking energy: -112.957 Base-Backbone interact. energy: -0.813 local terms energy: -133.493839 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: -108.000 (S_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: 198 Temperature: 0.900000 Total energy: -800.478757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.478757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.478757 (E_RNA) where: Base-Base interactions energy: -470.841 where: short stacking energy: -179.926 Base-Backbone interact. energy: -0.467 local terms energy: -185.170529 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: -144.000 (S_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: 198 Temperature: 0.950000 Total energy: -761.892123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.892123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.692123 (E_RNA) where: Base-Base interactions energy: -438.553 where: short stacking energy: -164.128 Base-Backbone interact. energy: 1.450 local terms energy: -182.589104 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: -142.200 (S_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: 198 Temperature: 1.000000 Total energy: -781.772646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.772646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.572646 (E_RNA) where: Base-Base interactions energy: -463.662 where: short stacking energy: -168.352 Base-Backbone interact. energy: 1.271 local terms energy: -177.181919 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: -142.200 (S_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: 198 Temperature: 1.050000 Total energy: -721.850263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.850263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.450263 (E_RNA) where: Base-Base interactions energy: -409.099 where: short stacking energy: -153.066 Base-Backbone interact. energy: -1.070 local terms energy: -171.280682 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -718.263329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.263329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.463329 (E_RNA) where: Base-Base interactions energy: -410.553 where: short stacking energy: -165.472 Base-Backbone interact. energy: 0.465 local terms energy: -171.375495 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: -136.800 (S_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: -680.899458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.899458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.099458 (E_RNA) where: Base-Base interactions energy: -381.040 where: short stacking energy: -150.285 Base-Backbone interact. energy: 2.137 local terms energy: -165.196224 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: -136.800 (S_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: 198 Temperature: 1.200000 Total energy: -668.478440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.478440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.878440 (E_RNA) where: Base-Base interactions energy: -357.064 where: short stacking energy: -131.603 Base-Backbone interact. energy: 0.275 local terms energy: -173.088983 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: -138.600 (S_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: 198 Temperature: 1.250000 Total energy: -608.072536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.072536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.472536 (E_RNA) where: Base-Base interactions energy: -359.982 where: short stacking energy: -143.317 Base-Backbone interact. energy: 1.911 local terms energy: -129.401883 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -610.126952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.126952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.726952 (E_RNA) where: Base-Base interactions energy: -346.487 where: short stacking energy: -132.352 Base-Backbone interact. energy: 0.342 local terms energy: -132.581998 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: -131.400 (S_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: 198 Temperature: 1.350000 Total energy: -537.418934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.418934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.418934 (E_RNA) where: Base-Base interactions energy: -301.794 where: short stacking energy: -120.859 Base-Backbone interact. energy: -2.384 local terms energy: -125.240842 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: -108.000 (S_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: 199 Temperature: 0.900000 Total energy: -806.148898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.148898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.148898 (E_RNA) where: Base-Base interactions energy: -471.451 where: short stacking energy: -184.128 Base-Backbone interact. energy: -1.858 local terms energy: -188.840439 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: -144.000 (S_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: 199 Temperature: 0.950000 Total energy: -771.135254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.135254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.335254 (E_RNA) where: Base-Base interactions energy: -470.380 where: short stacking energy: -175.087 Base-Backbone interact. energy: -1.721 local terms energy: -162.234246 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: -136.800 (S_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: 199 Temperature: 1.000000 Total energy: -760.076508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.076508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.876508 (E_RNA) where: Base-Base interactions energy: -439.012 where: short stacking energy: -160.062 Base-Backbone interact. energy: -1.088 local terms energy: -177.777181 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -733.632428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.632428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.832428 (E_RNA) where: Base-Base interactions energy: -422.988 where: short stacking energy: -176.899 Base-Backbone interact. energy: 1.399 local terms energy: -175.242790 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: -136.800 (S_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: 199 Temperature: 1.100000 Total energy: -723.175896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.175896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.175896 (E_RNA) where: Base-Base interactions energy: -434.435 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.466 local terms energy: -144.275139 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: -144.000 (S_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: 199 Temperature: 1.150000 Total energy: -695.571657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.571657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.771657 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.093 local terms energy: -153.001316 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: -136.800 (S_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: -685.074658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.074658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.274658 (E_RNA) where: Base-Base interactions energy: -378.524 where: short stacking energy: -149.334 Base-Backbone interact. energy: -0.361 local terms energy: -169.388749 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -648.384202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.384202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.984202 (E_RNA) where: Base-Base interactions energy: -374.428 where: short stacking energy: -136.767 Base-Backbone interact. energy: -1.788 local terms energy: -140.768483 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: -131.400 (S_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: 199 Temperature: 1.300000 Total energy: -574.003932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.003932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.603932 (E_RNA) where: Base-Base interactions energy: -314.894 where: short stacking energy: -114.045 Base-Backbone interact. energy: 0.649 local terms energy: -146.359152 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: -113.400 (S_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: 199 Temperature: 1.350000 Total energy: -532.968265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.968265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.968265 (E_RNA) where: Base-Base interactions energy: -293.151 where: short stacking energy: -110.193 Base-Backbone interact. energy: -0.104 local terms energy: -131.712672 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: -108.000 (S_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: 200 Temperature: 0.900000 Total energy: -784.454947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.454947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.654947 (E_RNA) where: Base-Base interactions energy: -455.826 where: short stacking energy: -185.899 Base-Backbone interact. energy: -1.883 local terms energy: -189.945027 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: -136.800 (S_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: 200 Temperature: 0.950000 Total energy: -799.993027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.993027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.793027 (E_RNA) where: Base-Base interactions energy: -474.585 where: short stacking energy: -184.007 Base-Backbone interact. energy: 2.364 local terms energy: -185.571791 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: -142.200 (S_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: 200 Temperature: 1.000000 Total energy: -751.167141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.167141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.367141 (E_RNA) where: Base-Base interactions energy: -456.729 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.597 local terms energy: -157.041165 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: -136.800 (S_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: 200 Temperature: 1.050000 Total energy: -748.811515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.811515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.611515 (E_RNA) where: Base-Base interactions energy: -442.471 where: short stacking energy: -170.811 Base-Backbone interact. energy: 1.398 local terms energy: -165.538664 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: -142.200 (S_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: 200 Temperature: 1.100000 Total energy: -721.773464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.773464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.973464 (E_RNA) where: Base-Base interactions energy: -425.778 where: short stacking energy: -169.470 Base-Backbone interact. energy: 2.223 local terms energy: -161.418081 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: -136.800 (S_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: 200 Temperature: 1.150000 Total energy: -709.854162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.854162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.654162 (E_RNA) where: Base-Base interactions energy: -411.303 where: short stacking energy: -166.992 Base-Backbone interact. energy: -1.559 local terms energy: -163.792670 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: -133.200 (S_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: 200 Temperature: 1.200000 Total energy: -685.402877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.402877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.802877 (E_RNA) where: Base-Base interactions energy: -401.953 where: short stacking energy: -151.586 Base-Backbone interact. energy: -0.603 local terms energy: -144.246263 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -612.215708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.215708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.815708 (E_RNA) where: Base-Base interactions energy: -351.508 where: short stacking energy: -128.916 Base-Backbone interact. energy: -0.641 local terms energy: -137.666476 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: -122.400 (S_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: 200 Temperature: 1.300000 Total energy: -534.837751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.837751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.037751 (E_RNA) where: Base-Base interactions energy: -303.320 where: short stacking energy: -126.951 Base-Backbone interact. energy: -0.576 local terms energy: -130.141566 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: -100.800 (S_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: 200 Temperature: 1.350000 Total energy: -570.107437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.107437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.107437 (E_RNA) where: Base-Base interactions energy: -321.113 where: short stacking energy: -124.466 Base-Backbone interact. energy: 2.809 local terms energy: -134.803688 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: -117.000 (S_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: 201 Temperature: 0.900000 Total energy: -788.300305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.300305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.300305 (E_RNA) where: Base-Base interactions energy: -467.117 where: short stacking energy: -179.734 Base-Backbone interact. energy: 0.064 local terms energy: -186.247275 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: -135.000 (S_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: 201 Temperature: 0.950000 Total energy: -787.386779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.386779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.386779 (E_RNA) where: Base-Base interactions energy: -470.128 where: short stacking energy: -173.198 Base-Backbone interact. energy: -2.853 local terms energy: -170.405258 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: -144.000 (S_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: 201 Temperature: 1.000000 Total energy: -750.454457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.454457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.454457 (E_RNA) where: Base-Base interactions energy: -445.421 where: short stacking energy: -177.573 Base-Backbone interact. energy: 0.860 local terms energy: -170.893656 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -729.405854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.405854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.405854 (E_RNA) where: Base-Base interactions energy: -409.806 where: short stacking energy: -160.084 Base-Backbone interact. energy: -1.854 local terms energy: -173.745842 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: -144.000 (S_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: 201 Temperature: 1.100000 Total energy: -708.723072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.723072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.123072 (E_RNA) where: Base-Base interactions energy: -406.309 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.829 local terms energy: -171.985768 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: -129.600 (S_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: 201 Temperature: 1.150000 Total energy: -723.169659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.169659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.769659 (E_RNA) where: Base-Base interactions energy: -411.066 where: short stacking energy: -143.853 Base-Backbone interact. energy: 1.101 local terms energy: -172.804523 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: -140.400 (S_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: 201 Temperature: 1.200000 Total energy: -684.209644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.209644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.809644 (E_RNA) where: Base-Base interactions energy: -397.207 where: short stacking energy: -156.368 Base-Backbone interact. energy: -1.043 local terms energy: -154.559357 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -625.860485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.860485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.660485 (E_RNA) where: Base-Base interactions energy: -356.337 where: short stacking energy: -128.106 Base-Backbone interact. energy: -1.024 local terms energy: -135.298559 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: -133.200 (S_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: 201 Temperature: 1.300000 Total energy: -560.002782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.002782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.602782 (E_RNA) where: Base-Base interactions energy: -319.311 where: short stacking energy: -118.445 Base-Backbone interact. energy: -1.273 local terms energy: -135.019052 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: -104.400 (S_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: 201 Temperature: 1.350000 Total energy: -563.062564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.062564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.462564 (E_RNA) where: Base-Base interactions energy: -325.531 where: short stacking energy: -131.688 Base-Backbone interact. energy: -1.215 local terms energy: -124.716971 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: -111.600 (S_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: 202 Temperature: 0.900000 Total energy: -805.654804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.654804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.454804 (E_RNA) where: Base-Base interactions energy: -473.093 where: short stacking energy: -181.825 Base-Backbone interact. energy: 0.417 local terms energy: -190.779206 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: -142.200 (S_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: 202 Temperature: 0.950000 Total energy: -769.260082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.260082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.460082 (E_RNA) where: Base-Base interactions energy: -457.377 where: short stacking energy: -180.374 Base-Backbone interact. energy: -0.699 local terms energy: -174.384163 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: -136.800 (S_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: 202 Temperature: 1.000000 Total energy: -745.391237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.391237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.391237 (E_RNA) where: Base-Base interactions energy: -434.580 where: short stacking energy: -148.801 Base-Backbone interact. energy: -1.667 local terms energy: -165.144385 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -752.621205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.621205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.621205 (E_RNA) where: Base-Base interactions energy: -434.154 where: short stacking energy: -169.747 Base-Backbone interact. energy: -2.412 local terms energy: -181.055461 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: -135.000 (S_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: 202 Temperature: 1.100000 Total energy: -744.985402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.985402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.985402 (E_RNA) where: Base-Base interactions energy: -439.305 where: short stacking energy: -173.035 Base-Backbone interact. energy: -0.747 local terms energy: -169.933525 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: -135.000 (S_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: 202 Temperature: 1.150000 Total energy: -710.577054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.577054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.377054 (E_RNA) where: Base-Base interactions energy: -404.532 where: short stacking energy: -162.221 Base-Backbone interact. energy: 4.953 local terms energy: -177.797339 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: -133.200 (S_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: 202 Temperature: 1.200000 Total energy: -690.192468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.192468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.792468 (E_RNA) where: Base-Base interactions energy: -397.240 where: short stacking energy: -153.029 Base-Backbone interact. energy: -1.437 local terms energy: -151.114872 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -640.839491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.839491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.839491 (E_RNA) where: Base-Base interactions energy: -376.745 where: short stacking energy: -141.390 Base-Backbone interact. energy: -1.741 local terms energy: -127.353460 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: -135.000 (S_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: 202 Temperature: 1.300000 Total energy: -545.702493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.702493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.302493 (E_RNA) where: Base-Base interactions energy: -303.441 where: short stacking energy: -119.288 Base-Backbone interact. energy: -1.319 local terms energy: -136.542575 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: -104.400 (S_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: 202 Temperature: 1.350000 Total energy: -562.842237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.842237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.442237 (E_RNA) where: Base-Base interactions energy: -311.828 where: short stacking energy: -130.194 Base-Backbone interact. energy: -0.721 local terms energy: -136.893340 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: -113.400 (S_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: 203 Temperature: 0.900000 Total energy: -796.971725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.971725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.971725 (E_RNA) where: Base-Base interactions energy: -474.119 where: short stacking energy: -175.381 Base-Backbone interact. energy: -1.156 local terms energy: -177.696500 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: -144.000 (S_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: 203 Temperature: 0.950000 Total energy: -768.597720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.597720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.597720 (E_RNA) where: Base-Base interactions energy: -451.700 where: short stacking energy: -170.227 Base-Backbone interact. energy: -1.076 local terms energy: -180.821889 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: -135.000 (S_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: 203 Temperature: 1.000000 Total energy: -754.824910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.824910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.824910 (E_RNA) where: Base-Base interactions energy: -442.313 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.939 local terms energy: -167.572523 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -741.177935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.177935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.177935 (E_RNA) where: Base-Base interactions energy: -425.734 where: short stacking energy: -163.479 Base-Backbone interact. energy: -1.170 local terms energy: -170.273842 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: -144.000 (S_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: 203 Temperature: 1.100000 Total energy: -729.532791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.532791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.732791 (E_RNA) where: Base-Base interactions energy: -425.600 where: short stacking energy: -167.734 Base-Backbone interact. energy: -1.380 local terms energy: -165.751980 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: -136.800 (S_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: 203 Temperature: 1.150000 Total energy: -688.827958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.827958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.627958 (E_RNA) where: Base-Base interactions energy: -392.539 where: short stacking energy: -141.561 Base-Backbone interact. energy: 1.124 local terms energy: -164.213002 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: -133.200 (S_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: 203 Temperature: 1.200000 Total energy: -698.329565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.329565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.929565 (E_RNA) where: Base-Base interactions energy: -391.887 where: short stacking energy: -147.773 Base-Backbone interact. energy: -1.032 local terms energy: -165.011206 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -630.201676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.201676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.601676 (E_RNA) where: Base-Base interactions energy: -360.659 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.710 local terms energy: -139.232163 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: -129.600 (S_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: -542.131193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.131193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.131193 (E_RNA) where: Base-Base interactions energy: -296.531 where: short stacking energy: -120.425 Base-Backbone interact. energy: -0.304 local terms energy: -146.296304 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: -99.000 (S_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: 203 Temperature: 1.350000 Total energy: -555.051589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.051589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.451589 (E_RNA) where: Base-Base interactions energy: -304.729 where: short stacking energy: -121.089 Base-Backbone interact. energy: 1.211 local terms energy: -139.933794 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: -111.600 (S_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: 204 Temperature: 0.900000 Total energy: -777.536259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.536259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.736259 (E_RNA) where: Base-Base interactions energy: -455.807 where: short stacking energy: -176.429 Base-Backbone interact. energy: -1.255 local terms energy: -183.673682 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: -136.800 (S_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: 204 Temperature: 0.950000 Total energy: -788.674129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.674129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.474129 (E_RNA) where: Base-Base interactions energy: -465.156 where: short stacking energy: -180.138 Base-Backbone interact. energy: 0.797 local terms energy: -182.115004 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: -142.200 (S_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: 204 Temperature: 1.000000 Total energy: -761.129693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.129693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.929693 (E_RNA) where: Base-Base interactions energy: -429.531 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.748 local terms energy: -188.650706 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: -142.200 (S_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: 204 Temperature: 1.050000 Total energy: -727.637630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.637630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.637630 (E_RNA) where: Base-Base interactions energy: -411.044 where: short stacking energy: -163.263 Base-Backbone interact. energy: -1.222 local terms energy: -171.372308 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: -144.000 (S_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: 204 Temperature: 1.100000 Total energy: -741.535085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.535085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.135085 (E_RNA) where: Base-Base interactions energy: -433.496 where: short stacking energy: -163.514 Base-Backbone interact. energy: 0.185 local terms energy: -167.824499 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: -140.400 (S_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: 204 Temperature: 1.150000 Total energy: -697.339244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.339244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.539244 (E_RNA) where: Base-Base interactions energy: -398.562 where: short stacking energy: -154.604 Base-Backbone interact. energy: 1.908 local terms energy: -163.885276 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: -136.800 (S_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: 204 Temperature: 1.200000 Total energy: -702.436617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.436617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036617 (E_RNA) where: Base-Base interactions energy: -412.750 where: short stacking energy: -150.597 Base-Backbone interact. energy: 3.046 local terms energy: -152.333011 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: -140.400 (S_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: 204 Temperature: 1.250000 Total energy: -637.621486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.621486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.821486 (E_RNA) where: Base-Base interactions energy: -354.631 where: short stacking energy: -130.469 Base-Backbone interact. energy: 2.455 local terms energy: -148.645415 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: -136.800 (S_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: 204 Temperature: 1.300000 Total energy: -571.770195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.770195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.170195 (E_RNA) where: Base-Base interactions energy: -319.114 where: short stacking energy: -125.046 Base-Backbone interact. energy: 1.958 local terms energy: -143.013580 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: -111.600 (S_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: 204 Temperature: 1.350000 Total energy: -528.196280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.196280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.796280 (E_RNA) where: Base-Base interactions energy: -293.504 where: short stacking energy: -111.069 Base-Backbone interact. energy: 1.055 local terms energy: -131.347384 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -20.480 Dist. restrs. and SS energy: -104.400 (S_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: 205 Temperature: 0.900000 Total energy: -777.634516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.634516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.834516 (E_RNA) where: Base-Base interactions energy: -453.741 where: short stacking energy: -171.489 Base-Backbone interact. energy: -1.056 local terms energy: -186.037828 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: -136.800 (S_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: 205 Temperature: 0.950000 Total energy: -808.724217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.724217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.724217 (E_RNA) where: Base-Base interactions energy: -484.556 where: short stacking energy: -185.071 Base-Backbone interact. energy: -1.373 local terms energy: -178.794647 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: -144.000 (S_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: 205 Temperature: 1.000000 Total energy: -763.595565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.595565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.195565 (E_RNA) where: Base-Base interactions energy: -448.410 where: short stacking energy: -177.326 Base-Backbone interact. energy: 1.390 local terms energy: -176.175706 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: -140.400 (S_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: 205 Temperature: 1.050000 Total energy: -745.694167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.694167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.094167 (E_RNA) where: Base-Base interactions energy: -434.349 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.891 local terms energy: -171.853640 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -731.879665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.879665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.679665 (E_RNA) where: Base-Base interactions energy: -408.923 where: short stacking energy: -156.382 Base-Backbone interact. energy: -2.713 local terms energy: -178.043633 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: -142.200 (S_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: 205 Temperature: 1.150000 Total energy: -733.631729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.631729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.631729 (E_RNA) where: Base-Base interactions energy: -425.090 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.520 local terms energy: -173.021436 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: -135.000 (S_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: 205 Temperature: 1.200000 Total energy: -668.631229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.631229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.831229 (E_RNA) where: Base-Base interactions energy: -378.795 where: short stacking energy: -145.508 Base-Backbone interact. energy: -1.493 local terms energy: -151.543161 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -621.348321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.348321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.948321 (E_RNA) where: Base-Base interactions energy: -359.325 where: short stacking energy: -129.033 Base-Backbone interact. energy: -0.841 local terms energy: -129.782884 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: -131.400 (S_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: 205 Temperature: 1.300000 Total energy: -587.303945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.303945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.703945 (E_RNA) where: Base-Base interactions energy: -343.418 where: short stacking energy: -122.233 Base-Backbone interact. energy: -0.631 local terms energy: -122.655033 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: -120.600 (S_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: 205 Temperature: 1.350000 Total energy: -520.921811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.921811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.521811 (E_RNA) where: Base-Base interactions energy: -291.198 where: short stacking energy: -123.885 Base-Backbone interact. energy: 0.055 local terms energy: -134.379050 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: -95.400 (S_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: 206 Temperature: 0.900000 Total energy: -811.482727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.482727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.282727 (E_RNA) where: Base-Base interactions energy: -485.909 where: short stacking energy: -177.501 Base-Backbone interact. energy: -1.349 local terms energy: -182.025049 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: -142.200 (S_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: 206 Temperature: 0.950000 Total energy: -761.427330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.427330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.427330 (E_RNA) where: Base-Base interactions energy: -454.145 where: short stacking energy: -168.219 Base-Backbone interact. energy: 1.588 local terms energy: -173.870364 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -756.536796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.536796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.136796 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.773 local terms energy: -181.242412 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -737.285176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.285176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.885176 (E_RNA) where: Base-Base interactions energy: -418.443 where: short stacking energy: -165.405 Base-Backbone interact. energy: 0.035 local terms energy: -178.477020 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -722.513536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.513536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.313536 (E_RNA) where: Base-Base interactions energy: -407.298 where: short stacking energy: -152.970 Base-Backbone interact. energy: -0.953 local terms energy: -172.061631 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: -142.200 (S_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: 206 Temperature: 1.150000 Total energy: -692.004148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.004148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.004148 (E_RNA) where: Base-Base interactions energy: -392.372 where: short stacking energy: -144.030 Base-Backbone interact. energy: 0.728 local terms energy: -165.359966 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: -135.000 (S_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: 206 Temperature: 1.200000 Total energy: -684.881603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.881603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.881603 (E_RNA) where: Base-Base interactions energy: -401.016 where: short stacking energy: -152.792 Base-Backbone interact. energy: 1.777 local terms energy: -159.643179 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -640.046168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.046168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.246168 (E_RNA) where: Base-Base interactions energy: -368.598 where: short stacking energy: -130.767 Base-Backbone interact. energy: 0.809 local terms energy: -135.456957 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: -136.800 (S_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: 206 Temperature: 1.300000 Total energy: -555.859832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.859832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.459832 (E_RNA) where: Base-Base interactions energy: -302.235 where: short stacking energy: -121.766 Base-Backbone interact. energy: -0.383 local terms energy: -139.841755 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: -113.400 (S_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: 206 Temperature: 1.350000 Total energy: -539.677324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.677324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.877324 (E_RNA) where: Base-Base interactions energy: -307.094 where: short stacking energy: -128.134 Base-Backbone interact. energy: -2.848 local terms energy: -128.936061 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: -100.800 (S_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: 207 Temperature: 0.900000 Total energy: -810.410478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.410478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.410478 (E_RNA) where: Base-Base interactions energy: -483.875 where: short stacking energy: -181.214 Base-Backbone interact. energy: -0.847 local terms energy: -181.688124 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: -144.000 (S_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: -757.099070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.099070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.499070 (E_RNA) where: Base-Base interactions energy: -438.932 where: short stacking energy: -168.179 Base-Backbone interact. energy: -1.721 local terms energy: -177.846345 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -763.171361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.171361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.571361 (E_RNA) where: Base-Base interactions energy: -454.720 where: short stacking energy: -169.753 Base-Backbone interact. energy: -1.840 local terms energy: -168.011507 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: -138.600 (S_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: -739.143556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.143556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.743556 (E_RNA) where: Base-Base interactions energy: -414.916 where: short stacking energy: -160.415 Base-Backbone interact. energy: 0.466 local terms energy: -184.293538 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -721.808336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.808336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.808336 (E_RNA) where: Base-Base interactions energy: -417.593 where: short stacking energy: -156.686 Base-Backbone interact. energy: 0.037 local terms energy: -169.253202 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: -135.000 (S_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: 207 Temperature: 1.150000 Total energy: -699.269330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.269330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.869330 (E_RNA) where: Base-Base interactions energy: -404.310 where: short stacking energy: -153.614 Base-Backbone interact. energy: 0.775 local terms energy: -164.335130 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: -131.400 (S_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: 207 Temperature: 1.200000 Total energy: -677.029605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.029605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.829605 (E_RNA) where: Base-Base interactions energy: -395.739 where: short stacking energy: -142.069 Base-Backbone interact. energy: -0.222 local terms energy: -147.868742 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: -133.200 (S_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: 207 Temperature: 1.250000 Total energy: -636.871987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.871987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.271987 (E_RNA) where: Base-Base interactions energy: -370.484 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.304 local terms energy: -145.483929 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -604.204114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.204114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.804114 (E_RNA) where: Base-Base interactions energy: -338.725 where: short stacking energy: -120.556 Base-Backbone interact. energy: -0.705 local terms energy: -133.374034 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: -131.400 (S_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: 207 Temperature: 1.350000 Total energy: -505.191391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.191391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.391391 (E_RNA) where: Base-Base interactions energy: -277.323 where: short stacking energy: -116.098 Base-Backbone interact. energy: -0.792 local terms energy: -135.276163 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -16.905 Dist. restrs. and SS energy: -91.800 (S_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: 208 Temperature: 0.900000 Total energy: -799.335418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.335418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.935418 (E_RNA) where: Base-Base interactions energy: -465.538 where: short stacking energy: -178.076 Base-Backbone interact. energy: -1.720 local terms energy: -191.678072 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -774.179231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.179231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.579231 (E_RNA) where: Base-Base interactions energy: -448.727 where: short stacking energy: -174.201 Base-Backbone interact. energy: -1.669 local terms energy: -185.183385 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: -138.600 (S_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: 208 Temperature: 1.000000 Total energy: -757.358133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.358133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.358133 (E_RNA) where: Base-Base interactions energy: -433.757 where: short stacking energy: -175.410 Base-Backbone interact. energy: -0.772 local terms energy: -178.829303 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -738.537027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.537027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.737027 (E_RNA) where: Base-Base interactions energy: -447.036 where: short stacking energy: -168.385 Base-Backbone interact. energy: -1.447 local terms energy: -153.254592 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -726.632980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.632980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.432980 (E_RNA) where: Base-Base interactions energy: -424.059 where: short stacking energy: -160.361 Base-Backbone interact. energy: 1.212 local terms energy: -170.585711 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: -133.200 (S_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: 208 Temperature: 1.150000 Total energy: -702.863468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.863468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.463468 (E_RNA) where: Base-Base interactions energy: -399.523 where: short stacking energy: -155.344 Base-Backbone interact. energy: -0.717 local terms energy: -162.223243 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -662.780527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.780527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.180527 (E_RNA) where: Base-Base interactions energy: -380.681 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.238 local terms energy: -161.260741 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: -120.600 (S_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: 208 Temperature: 1.250000 Total energy: -666.406940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.406940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.806940 (E_RNA) where: Base-Base interactions energy: -381.774 where: short stacking energy: -138.006 Base-Backbone interact. energy: -0.729 local terms energy: -154.304591 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: -129.600 (S_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: 208 Temperature: 1.300000 Total energy: -529.574521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.574521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.574521 (E_RNA) where: Base-Base interactions energy: -306.282 where: short stacking energy: -123.586 Base-Backbone interact. energy: -2.580 local terms energy: -121.713009 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -577.633845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.633845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.233845 (E_RNA) where: Base-Base interactions energy: -329.624 where: short stacking energy: -110.668 Base-Backbone interact. energy: 0.151 local terms energy: -116.760689 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: -131.400 (S_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: 209 Temperature: 0.900000 Total energy: -802.912469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.912469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.712469 (E_RNA) where: Base-Base interactions energy: -472.855 where: short stacking energy: -180.546 Base-Backbone interact. energy: -0.949 local terms energy: -186.907990 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: -142.200 (S_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: 209 Temperature: 0.950000 Total energy: -756.074000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.074000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.474000 (E_RNA) where: Base-Base interactions energy: -443.665 where: short stacking energy: -178.973 Base-Backbone interact. energy: -0.978 local terms energy: -172.830800 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: -138.600 (S_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: 209 Temperature: 1.000000 Total energy: -750.439523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.439523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.439523 (E_RNA) where: Base-Base interactions energy: -429.590 where: short stacking energy: -172.382 Base-Backbone interact. energy: -0.770 local terms energy: -176.079502 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: -144.000 (S_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: 209 Temperature: 1.050000 Total energy: -756.869110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.869110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.469110 (E_RNA) where: Base-Base interactions energy: -439.005 where: short stacking energy: -158.056 Base-Backbone interact. energy: -1.496 local terms energy: -175.968246 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -724.641779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.641779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.441779 (E_RNA) where: Base-Base interactions energy: -428.612 where: short stacking energy: -164.399 Base-Backbone interact. energy: 0.616 local terms energy: -163.446174 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: -133.200 (S_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: 209 Temperature: 1.150000 Total energy: -669.366346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.366346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.966346 (E_RNA) where: Base-Base interactions energy: -392.906 where: short stacking energy: -159.630 Base-Backbone interact. energy: -1.646 local terms energy: -152.415038 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: -122.400 (S_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: 209 Temperature: 1.200000 Total energy: -688.876896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.876896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.476896 (E_RNA) where: Base-Base interactions energy: -389.996 where: short stacking energy: -138.156 Base-Backbone interact. energy: -0.694 local terms energy: -157.786470 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: -140.400 (S_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: 209 Temperature: 1.250000 Total energy: -671.294786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.294786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.694786 (E_RNA) where: Base-Base interactions energy: -394.260 where: short stacking energy: -147.130 Base-Backbone interact. energy: -0.374 local terms energy: -147.060077 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -528.705292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.705292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.705292 (E_RNA) where: Base-Base interactions energy: -303.587 where: short stacking energy: -113.422 Base-Backbone interact. energy: -2.437 local terms energy: -114.682153 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -576.859518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.859518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.059518 (E_RNA) where: Base-Base interactions energy: -334.821 where: short stacking energy: -127.062 Base-Backbone interact. energy: 0.081 local terms energy: -123.319014 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: -118.800 (S_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: 210 Temperature: 0.900000 Total energy: -807.522685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.522685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.322685 (E_RNA) where: Base-Base interactions energy: -491.971 where: short stacking energy: -190.308 Base-Backbone interact. energy: 0.279 local terms energy: -173.630623 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: -142.200 (S_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: -767.819691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.819691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.019691 (E_RNA) where: Base-Base interactions energy: -448.800 where: short stacking energy: -187.797 Base-Backbone interact. energy: -1.163 local terms energy: -181.056654 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: -136.800 (S_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: 210 Temperature: 1.000000 Total energy: -775.060918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.060918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.060918 (E_RNA) where: Base-Base interactions energy: -466.581 where: short stacking energy: -182.216 Base-Backbone interact. energy: 1.162 local terms energy: -174.642094 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: -135.000 (S_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: 210 Temperature: 1.050000 Total energy: -733.314654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.314654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.114654 (E_RNA) where: Base-Base interactions energy: -417.829 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.481 local terms energy: -172.804799 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -744.817031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.817031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.817031 (E_RNA) where: Base-Base interactions energy: -441.866 where: short stacking energy: -171.416 Base-Backbone interact. energy: -1.048 local terms energy: -166.903664 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: -135.000 (S_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: 210 Temperature: 1.150000 Total energy: -677.481534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.481534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.681534 (E_RNA) where: Base-Base interactions energy: -401.577 where: short stacking energy: -152.491 Base-Backbone interact. energy: -0.533 local terms energy: -156.571444 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: -118.800 (S_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: 210 Temperature: 1.200000 Total energy: -680.975693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.975693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.575693 (E_RNA) where: Base-Base interactions energy: -396.900 where: short stacking energy: -158.124 Base-Backbone interact. energy: -1.248 local terms energy: -160.428262 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -667.588669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.588669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.588669 (E_RNA) where: Base-Base interactions energy: -382.317 where: short stacking energy: -141.709 Base-Backbone interact. energy: 3.841 local terms energy: -154.113291 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -580.155549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.155549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.755549 (E_RNA) where: Base-Base interactions energy: -320.299 where: short stacking energy: -120.322 Base-Backbone interact. energy: 0.799 local terms energy: -138.254831 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -505.607898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.607898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.807898 (E_RNA) where: Base-Base interactions energy: -289.344 where: short stacking energy: -98.081 Base-Backbone interact. energy: 0.083 local terms energy: -124.546501 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: -91.800 (S_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: 211 Temperature: 0.900000 Total energy: -801.440629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.440629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.440629 (E_RNA) where: Base-Base interactions energy: -483.467 where: short stacking energy: -179.369 Base-Backbone interact. energy: 1.344 local terms energy: -175.317920 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: -144.000 (S_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: 211 Temperature: 0.950000 Total energy: -765.349188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.349188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.549188 (E_RNA) where: Base-Base interactions energy: -442.645 where: short stacking energy: -161.465 Base-Backbone interact. energy: -3.875 local terms energy: -182.029149 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -772.528408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.528408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.328408 (E_RNA) where: Base-Base interactions energy: -457.327 where: short stacking energy: -172.068 Base-Backbone interact. energy: -1.285 local terms energy: -171.716332 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -741.582202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.582202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.782202 (E_RNA) where: Base-Base interactions energy: -430.684 where: short stacking energy: -170.123 Base-Backbone interact. energy: -1.463 local terms energy: -172.635551 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -710.527734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.527734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.927734 (E_RNA) where: Base-Base interactions energy: -420.084 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.684 local terms energy: -151.159888 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: -138.600 (S_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: 211 Temperature: 1.150000 Total energy: -659.314288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.314288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.714288 (E_RNA) where: Base-Base interactions energy: -372.145 where: short stacking energy: -145.843 Base-Backbone interact. energy: -1.683 local terms energy: -164.886618 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: -120.600 (S_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: 211 Temperature: 1.200000 Total energy: -699.346022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.346022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.346022 (E_RNA) where: Base-Base interactions energy: -409.276 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.258 local terms energy: -154.812070 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -603.765132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.765132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.765132 (E_RNA) where: Base-Base interactions energy: -339.774 where: short stacking energy: -119.912 Base-Backbone interact. energy: -1.931 local terms energy: -136.060945 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -667.958085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.958085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.758085 (E_RNA) where: Base-Base interactions energy: -392.526 where: short stacking energy: -148.467 Base-Backbone interact. energy: 1.605 local terms energy: -143.837620 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -516.348992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.348992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.348992 (E_RNA) where: Base-Base interactions energy: -293.290 where: short stacking energy: -108.843 Base-Backbone interact. energy: 1.374 local terms energy: -116.433222 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -9.533 Dist. restrs. and SS energy: -108.000 (S_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: 212 Temperature: 0.900000 Total energy: -809.803772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.803772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.803772 (E_RNA) where: Base-Base interactions energy: -486.676 where: short stacking energy: -180.790 Base-Backbone interact. energy: 0.521 local terms energy: -179.648360 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: -144.000 (S_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: 212 Temperature: 0.950000 Total energy: -751.449027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.449027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.849027 (E_RNA) where: Base-Base interactions energy: -423.713 where: short stacking energy: -167.137 Base-Backbone interact. energy: 0.033 local terms energy: -189.169277 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: -138.600 (S_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: 212 Temperature: 1.000000 Total energy: -777.142402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.142402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.142402 (E_RNA) where: Base-Base interactions energy: -461.288 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.701 local terms energy: -171.153514 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -746.466693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.466693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.466693 (E_RNA) where: Base-Base interactions energy: -435.243 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.443 local terms energy: -175.781663 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: -135.000 (S_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: 212 Temperature: 1.100000 Total energy: -694.277234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.277234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.477234 (E_RNA) where: Base-Base interactions energy: -402.829 where: short stacking energy: -161.673 Base-Backbone interact. energy: 3.583 local terms energy: -176.230537 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -708.059721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.059721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.859721 (E_RNA) where: Base-Base interactions energy: -406.981 where: short stacking energy: -163.952 Base-Backbone interact. energy: 3.096 local terms energy: -170.974788 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: -133.200 (S_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: 212 Temperature: 1.200000 Total energy: -659.427530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.427530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.627530 (E_RNA) where: Base-Base interactions energy: -385.095 where: short stacking energy: -135.284 Base-Backbone interact. energy: 0.705 local terms energy: -138.238221 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -622.016610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.016610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.816610 (E_RNA) where: Base-Base interactions energy: -358.048 where: short stacking energy: -121.675 Base-Backbone interact. energy: -1.194 local terms energy: -129.574822 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -634.222284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.222284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.022284 (E_RNA) where: Base-Base interactions energy: -368.416 where: short stacking energy: -143.183 Base-Backbone interact. energy: -2.415 local terms energy: -130.191069 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: -133.200 (S_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: 212 Temperature: 1.350000 Total energy: -499.998976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.998976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.398976 (E_RNA) where: Base-Base interactions energy: -271.470 where: short stacking energy: -110.748 Base-Backbone interact. energy: -1.429 local terms energy: -133.499369 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: -93.600 (S_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: 213 Temperature: 0.900000 Total energy: -810.148575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.148575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.148575 (E_RNA) where: Base-Base interactions energy: -479.592 where: short stacking energy: -186.177 Base-Backbone interact. energy: -1.115 local terms energy: -185.441252 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: -144.000 (S_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: 213 Temperature: 0.950000 Total energy: -788.399697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.399697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.399697 (E_RNA) where: Base-Base interactions energy: -466.866 where: short stacking energy: -170.124 Base-Backbone interact. energy: -1.559 local terms energy: -175.974965 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: -144.000 (S_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: 213 Temperature: 1.000000 Total energy: -760.446155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.446155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.046155 (E_RNA) where: Base-Base interactions energy: -450.810 where: short stacking energy: -174.238 Base-Backbone interact. energy: -1.260 local terms energy: -167.975743 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -693.948394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.948394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.748394 (E_RNA) where: Base-Base interactions energy: -419.078 where: short stacking energy: -164.944 Base-Backbone interact. energy: 3.766 local terms energy: -163.435942 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. 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: -738.577354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.577354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.377354 (E_RNA) where: Base-Base interactions energy: -411.947 where: short stacking energy: -161.847 Base-Backbone interact. energy: 0.470 local terms energy: -184.900512 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -736.267088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.267088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.067088 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -159.588 Base-Backbone interact. energy: -1.768 local terms energy: -167.489688 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: -142.200 (S_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: 213 Temperature: 1.200000 Total energy: -692.421054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.421054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.821054 (E_RNA) where: Base-Base interactions energy: -395.064 where: short stacking energy: -155.288 Base-Backbone interact. energy: 1.160 local terms energy: -159.917013 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -648.124212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.124212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.324212 (E_RNA) where: Base-Base interactions energy: -386.426 where: short stacking energy: -140.912 Base-Backbone interact. energy: 3.837 local terms energy: -137.735646 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -628.749533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.749533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.149533 (E_RNA) where: Base-Base interactions energy: -356.005 where: short stacking energy: -123.512 Base-Backbone interact. energy: -0.227 local terms energy: -142.917766 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: -129.600 (S_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: 213 Temperature: 1.350000 Total energy: -499.628944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.628944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.428944 (E_RNA) where: Base-Base interactions energy: -285.522 where: short stacking energy: -112.362 Base-Backbone interact. energy: 2.366 local terms energy: -119.272399 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: -97.200 (S_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: 214 Temperature: 0.900000 Total energy: -782.906358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.906358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.706358 (E_RNA) where: Base-Base interactions energy: -465.215 where: short stacking energy: -165.500 Base-Backbone interact. energy: 0.106 local terms energy: -175.597927 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: -142.200 (S_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: 214 Temperature: 0.950000 Total energy: -790.777048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.777048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.577048 (E_RNA) where: Base-Base interactions energy: -469.349 where: short stacking energy: -175.900 Base-Backbone interact. energy: -1.098 local terms energy: -178.130246 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: -142.200 (S_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: 214 Temperature: 1.000000 Total energy: -760.726334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.726334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.526334 (E_RNA) where: Base-Base interactions energy: -431.352 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.682 local terms energy: -186.492856 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -690.509356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.509356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.109356 (E_RNA) where: Base-Base interactions energy: -404.101 where: short stacking energy: -166.192 Base-Backbone interact. energy: 5.804 local terms energy: -169.811812 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -748.755354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.755354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.755354 (E_RNA) where: Base-Base interactions energy: -443.853 where: short stacking energy: -162.084 Base-Backbone interact. energy: -2.184 local terms energy: -158.718917 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -726.431686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.431686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631686 (E_RNA) where: Base-Base interactions energy: -416.760 where: short stacking energy: -151.652 Base-Backbone interact. energy: 1.361 local terms energy: -174.232267 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: -136.800 (S_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: 214 Temperature: 1.200000 Total energy: -674.848966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.848966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.848966 (E_RNA) where: Base-Base interactions energy: -401.279 where: short stacking energy: -145.079 Base-Backbone interact. energy: -0.984 local terms energy: -137.585881 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: -135.000 (S_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: 214 Temperature: 1.250000 Total energy: -659.900163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.900163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.100163 (E_RNA) where: Base-Base interactions energy: -382.763 where: short stacking energy: -146.674 Base-Backbone interact. energy: -0.573 local terms energy: -139.763896 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -557.099874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.099874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.299874 (E_RNA) where: Base-Base interactions energy: -322.919 where: short stacking energy: -117.596 Base-Backbone interact. energy: -0.430 local terms energy: -114.950449 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: -118.800 (S_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: 214 Temperature: 1.350000 Total energy: -516.742479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.742479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.942479 (E_RNA) where: Base-Base interactions energy: -289.692 where: short stacking energy: -112.036 Base-Backbone interact. energy: -0.157 local terms energy: -126.093436 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: -100.800 (S_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: 215 Temperature: 0.900000 Total energy: -796.007861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.007861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.007861 (E_RNA) where: Base-Base interactions energy: -463.206 where: short stacking energy: -168.465 Base-Backbone interact. energy: -1.084 local terms energy: -187.718119 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: -144.000 (S_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: 215 Temperature: 0.950000 Total energy: -804.551820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.551820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.551820 (E_RNA) where: Base-Base interactions energy: -483.472 where: short stacking energy: -180.683 Base-Backbone interact. energy: -0.569 local terms energy: -176.510305 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: -144.000 (S_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: 215 Temperature: 1.000000 Total energy: -760.909097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.909097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.909097 (E_RNA) where: Base-Base interactions energy: -442.844 where: short stacking energy: -164.759 Base-Backbone interact. energy: -1.256 local terms energy: -172.809538 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: -144.000 (S_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: -767.676679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.676679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.476679 (E_RNA) where: Base-Base interactions energy: -456.397 where: short stacking energy: -172.783 Base-Backbone interact. energy: -3.155 local terms energy: -165.924217 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: -142.200 (S_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: -688.363584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.363584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.763584 (E_RNA) where: Base-Base interactions energy: -416.249 where: short stacking energy: -165.724 Base-Backbone interact. energy: 5.146 local terms energy: -156.659916 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: -120.600 (S_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: 215 Temperature: 1.150000 Total energy: -677.393372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.393372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.793372 (E_RNA) where: Base-Base interactions energy: -400.658 where: short stacking energy: -156.991 Base-Backbone interact. energy: -1.534 local terms energy: -145.601392 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -702.319048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.319048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.919048 (E_RNA) where: Base-Base interactions energy: -411.734 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.940 local terms energy: -158.245372 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: -131.400 (S_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: 215 Temperature: 1.250000 Total energy: -665.755045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.755045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.155045 (E_RNA) where: Base-Base interactions energy: -382.813 where: short stacking energy: -146.972 Base-Backbone interact. energy: -0.971 local terms energy: -143.370804 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -586.682314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.682314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.682314 (E_RNA) where: Base-Base interactions energy: -344.693 where: short stacking energy: -125.988 Base-Backbone interact. energy: 4.129 local terms energy: -129.118413 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: -117.000 (S_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: 215 Temperature: 1.350000 Total energy: -535.065694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.065694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.065694 (E_RNA) where: Base-Base interactions energy: -298.373 where: short stacking energy: -115.730 Base-Backbone interact. energy: -0.420 local terms energy: -128.273355 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: -108.000 (S_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: 216 Temperature: 0.900000 Total energy: -816.414827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.414827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.414827 (E_RNA) where: Base-Base interactions energy: -484.178 where: short stacking energy: -183.938 Base-Backbone interact. energy: -2.548 local terms energy: -185.689248 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: -144.000 (S_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: 216 Temperature: 0.950000 Total energy: -799.667371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.667371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.667371 (E_RNA) where: Base-Base interactions energy: -461.128 where: short stacking energy: -174.259 Base-Backbone interact. energy: 2.189 local terms energy: -196.728578 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: -144.000 (S_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: 216 Temperature: 1.000000 Total energy: -779.205140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.205140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.205140 (E_RNA) where: Base-Base interactions energy: -461.392 where: short stacking energy: -170.368 Base-Backbone interact. energy: -2.260 local terms energy: -171.552791 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: -144.000 (S_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: 216 Temperature: 1.050000 Total energy: -754.886306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.886306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.686306 (E_RNA) where: Base-Base interactions energy: -453.920 where: short stacking energy: -171.136 Base-Backbone interact. energy: 0.770 local terms energy: -168.536489 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: -133.200 (S_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: 216 Temperature: 1.100000 Total energy: -696.546318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.546318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.746318 (E_RNA) where: Base-Base interactions energy: -410.136 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.933 local terms energy: -157.677424 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: -127.800 (S_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: -656.202254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.202254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.602254 (E_RNA) where: Base-Base interactions energy: -377.794 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.941 local terms energy: -156.867113 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: -120.600 (S_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: 216 Temperature: 1.200000 Total energy: -686.830391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.830391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.630391 (E_RNA) where: Base-Base interactions energy: -396.892 where: short stacking energy: -157.991 Base-Backbone interact. energy: -1.123 local terms energy: -146.616144 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: -142.200 (S_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: -697.829584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.829584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.829584 (E_RNA) where: Base-Base interactions energy: -392.383 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.330 local terms energy: -170.115843 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: -135.000 (S_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: 216 Temperature: 1.300000 Total energy: -544.030662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.030662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.030662 (E_RNA) where: Base-Base interactions energy: -315.892 where: short stacking energy: -119.900 Base-Backbone interact. energy: 3.905 local terms energy: -124.044035 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -574.999745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.999745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.199745 (E_RNA) where: Base-Base interactions energy: -329.980 where: short stacking energy: -132.455 Base-Backbone interact. energy: 2.729 local terms energy: -128.948626 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: -118.800 (S_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: 217 Temperature: 0.900000 Total energy: -800.260905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.260905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.260905 (E_RNA) where: Base-Base interactions energy: -475.961 where: short stacking energy: -175.431 Base-Backbone interact. energy: 1.909 local terms energy: -182.208648 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: -144.000 (S_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: 217 Temperature: 0.950000 Total energy: -791.315346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.315346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.315346 (E_RNA) where: Base-Base interactions energy: -472.199 where: short stacking energy: -172.305 Base-Backbone interact. energy: 0.809 local terms energy: -175.925685 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: -144.000 (S_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: 217 Temperature: 1.000000 Total energy: -775.300923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.300923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.300923 (E_RNA) where: Base-Base interactions energy: -432.643 where: short stacking energy: -167.296 Base-Backbone interact. energy: 0.458 local terms energy: -199.116613 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: -144.000 (S_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: 217 Temperature: 1.050000 Total energy: -768.147208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.147208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.347208 (E_RNA) where: Base-Base interactions energy: -467.154 where: short stacking energy: -176.948 Base-Backbone interact. energy: 5.324 local terms energy: -169.516388 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: -136.800 (S_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: 217 Temperature: 1.100000 Total energy: -705.175714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.175714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.575714 (E_RNA) where: Base-Base interactions energy: -410.661 where: short stacking energy: -163.564 Base-Backbone interact. energy: 0.781 local terms energy: -165.695310 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: -129.600 (S_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: 217 Temperature: 1.150000 Total energy: -692.623840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.623840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.223840 (E_RNA) where: Base-Base interactions energy: -391.653 where: short stacking energy: -148.688 Base-Backbone interact. energy: 2.285 local terms energy: -162.856593 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: -140.400 (S_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: -661.850320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.850320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.850320 (E_RNA) where: Base-Base interactions energy: -394.987 where: short stacking energy: -141.174 Base-Backbone interact. energy: -0.693 local terms energy: -140.170513 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: -126.000 (S_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: -686.329617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.329617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.329617 (E_RNA) where: Base-Base interactions energy: -400.268 where: short stacking energy: -150.584 Base-Backbone interact. energy: 3.154 local terms energy: -154.216062 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -531.396704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.396704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.396704 (E_RNA) where: Base-Base interactions energy: -306.362 where: short stacking energy: -112.109 Base-Backbone interact. energy: 0.440 local terms energy: -117.475063 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -5.626 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -559.399311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.399311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.199311 (E_RNA) where: Base-Base interactions energy: -317.473 where: short stacking energy: -120.615 Base-Backbone interact. energy: 0.659 local terms energy: -127.385566 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: -115.200 (S_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: 218 Temperature: 0.900000 Total energy: -797.361432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.361432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.361432 (E_RNA) where: Base-Base interactions energy: -468.569 where: short stacking energy: -172.833 Base-Backbone interact. energy: -1.498 local terms energy: -183.294994 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: -144.000 (S_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: 218 Temperature: 0.950000 Total energy: -791.061096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.061096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.061096 (E_RNA) where: Base-Base interactions energy: -481.882 where: short stacking energy: -179.027 Base-Backbone interact. energy: -1.138 local terms energy: -164.041964 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: -144.000 (S_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: 218 Temperature: 1.000000 Total energy: -772.349676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.349676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.549676 (E_RNA) where: Base-Base interactions energy: -458.054 where: short stacking energy: -180.827 Base-Backbone interact. energy: -2.297 local terms energy: -175.199089 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: -136.800 (S_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: 218 Temperature: 1.050000 Total energy: -757.468085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.468085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.468085 (E_RNA) where: Base-Base interactions energy: -431.773 where: short stacking energy: -162.880 Base-Backbone interact. energy: -2.479 local terms energy: -179.217047 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: -144.000 (S_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: 218 Temperature: 1.100000 Total energy: -688.389595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.389595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.189595 (E_RNA) where: Base-Base interactions energy: -407.075 where: short stacking energy: -162.005 Base-Backbone interact. energy: 0.026 local terms energy: -157.140480 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -691.777741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.777741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.577741 (E_RNA) where: Base-Base interactions energy: -408.751 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.669 local terms energy: -149.158582 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -692.095040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.095040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.695040 (E_RNA) where: Base-Base interactions energy: -401.104 where: short stacking energy: -158.531 Base-Backbone interact. energy: -1.475 local terms energy: -158.115945 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: -131.400 (S_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: 218 Temperature: 1.250000 Total energy: -655.884076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.884076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.684076 (E_RNA) where: Base-Base interactions energy: -388.295 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.507 local terms energy: -151.882092 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -573.115545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.115545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.115545 (E_RNA) where: Base-Base interactions energy: -330.299 where: short stacking energy: -117.528 Base-Backbone interact. energy: -1.759 local terms energy: -115.057830 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -541.478632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.478632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.278632 (E_RNA) where: Base-Base interactions energy: -308.596 where: short stacking energy: -120.004 Base-Backbone interact. energy: 1.035 local terms energy: -127.718094 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -17.994 Dist. restrs. and SS energy: -106.200 (S_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: 219 Temperature: 0.900000 Total energy: -797.305199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.305199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.305199 (E_RNA) where: Base-Base interactions energy: -463.920 where: short stacking energy: -169.684 Base-Backbone interact. energy: -1.156 local terms energy: -188.228687 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -801.854323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.854323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.454323 (E_RNA) where: Base-Base interactions energy: -479.728 where: short stacking energy: -180.756 Base-Backbone interact. energy: -1.571 local terms energy: -180.155968 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: -140.400 (S_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: 219 Temperature: 1.000000 Total energy: -769.164581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.164581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.364581 (E_RNA) where: Base-Base interactions energy: -452.351 where: short stacking energy: -179.055 Base-Backbone interact. energy: 6.602 local terms energy: -186.615576 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -736.995621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.995621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.795621 (E_RNA) where: Base-Base interactions energy: -425.314 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.498 local terms energy: -168.983921 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: -142.200 (S_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: 219 Temperature: 1.100000 Total energy: -706.667301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.667301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.067301 (E_RNA) where: Base-Base interactions energy: -411.592 where: short stacking energy: -162.856 Base-Backbone interact. energy: 1.119 local terms energy: -166.593521 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -687.981107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.981107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.381107 (E_RNA) where: Base-Base interactions energy: -397.390 where: short stacking energy: -160.203 Base-Backbone interact. energy: -1.122 local terms energy: -150.869526 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -687.285913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.285913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.885913 (E_RNA) where: Base-Base interactions energy: -402.245 where: short stacking energy: -151.148 Base-Backbone interact. energy: 0.183 local terms energy: -144.824089 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: -140.400 (S_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: 219 Temperature: 1.250000 Total energy: -668.611543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.611543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.411543 (E_RNA) where: Base-Base interactions energy: -394.046 where: short stacking energy: -154.633 Base-Backbone interact. energy: -0.363 local terms energy: -150.002173 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -563.863839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.863839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.863839 (E_RNA) where: Base-Base interactions energy: -319.661 where: short stacking energy: -124.524 Base-Backbone interact. energy: -2.078 local terms energy: -125.124803 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -26.430 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -532.357312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.357312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.957312 (E_RNA) where: Base-Base interactions energy: -303.933 where: short stacking energy: -118.114 Base-Backbone interact. energy: 0.268 local terms energy: -124.292324 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -26.717 Dist. restrs. and SS energy: -104.400 (S_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: 220 Temperature: 0.900000 Total energy: -799.348643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.348643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.148643 (E_RNA) where: Base-Base interactions energy: -478.596 where: short stacking energy: -172.319 Base-Backbone interact. energy: -2.091 local terms energy: -176.462188 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: -142.200 (S_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: 220 Temperature: 0.950000 Total energy: -780.460786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.460786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.860786 (E_RNA) where: Base-Base interactions energy: -452.031 where: short stacking energy: -163.530 Base-Backbone interact. energy: -1.120 local terms energy: -188.710235 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: -138.600 (S_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: 220 Temperature: 1.000000 Total energy: -770.809690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.809690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.009690 (E_RNA) where: Base-Base interactions energy: -470.055 where: short stacking energy: -181.441 Base-Backbone interact. energy: 0.842 local terms energy: -164.796678 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: -136.800 (S_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: 220 Temperature: 1.050000 Total energy: -737.077811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.077811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.877811 (E_RNA) where: Base-Base interactions energy: -423.338 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.507 local terms energy: -171.033109 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -722.973860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.973860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.373860 (E_RNA) where: Base-Base interactions energy: -418.904 where: short stacking energy: -169.402 Base-Backbone interact. energy: 0.472 local terms energy: -165.941765 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: -138.600 (S_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: 220 Temperature: 1.150000 Total energy: -688.335043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.335043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.135043 (E_RNA) where: Base-Base interactions energy: -409.685 where: short stacking energy: -159.157 Base-Backbone interact. energy: 5.310 local terms energy: -150.759480 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: -133.200 (S_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: 220 Temperature: 1.200000 Total energy: -674.710333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.710333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.710333 (E_RNA) where: Base-Base interactions energy: -398.905 where: short stacking energy: -154.753 Base-Backbone interact. energy: 0.950 local terms energy: -150.755685 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: -126.000 (S_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: 220 Temperature: 1.250000 Total energy: -679.065906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.065906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.865906 (E_RNA) where: Base-Base interactions energy: -388.625 where: short stacking energy: -150.064 Base-Backbone interact. energy: 0.226 local terms energy: -148.466539 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -564.551447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.551447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.151447 (E_RNA) where: Base-Base interactions energy: -341.355 where: short stacking energy: -132.740 Base-Backbone interact. energy: -0.796 local terms energy: -109.001035 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: -113.400 (S_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: 220 Temperature: 1.350000 Total energy: -535.447949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.447949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.447949 (E_RNA) where: Base-Base interactions energy: -294.116 where: short stacking energy: -114.648 Base-Backbone interact. energy: -1.269 local terms energy: -132.063032 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: -108.000 (S_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: 221 Temperature: 0.900000 Total energy: -806.334921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.334921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.134921 (E_RNA) where: Base-Base interactions energy: -468.632 where: short stacking energy: -173.146 Base-Backbone interact. energy: -1.092 local terms energy: -194.411052 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: -142.200 (S_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: 221 Temperature: 0.950000 Total energy: -777.255284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.255284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.455284 (E_RNA) where: Base-Base interactions energy: -453.672 where: short stacking energy: -173.595 Base-Backbone interact. energy: -3.153 local terms energy: -183.630293 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: -136.800 (S_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: 221 Temperature: 1.000000 Total energy: -781.270556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.270556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.070556 (E_RNA) where: Base-Base interactions energy: -446.904 where: short stacking energy: -166.228 Base-Backbone interact. energy: -1.777 local terms energy: -190.389874 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: -142.200 (S_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: 221 Temperature: 1.050000 Total energy: -725.526249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.526249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.526249 (E_RNA) where: Base-Base interactions energy: -425.698 where: short stacking energy: -163.184 Base-Backbone interact. energy: -1.784 local terms energy: -154.043619 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -742.922738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.922738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.922738 (E_RNA) where: Base-Base interactions energy: -422.671 where: short stacking energy: -168.586 Base-Backbone interact. energy: -1.282 local terms energy: -174.969945 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: -144.000 (S_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: 221 Temperature: 1.150000 Total energy: -696.294899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.294899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.294899 (E_RNA) where: Base-Base interactions energy: -404.353 where: short stacking energy: -165.730 Base-Backbone interact. energy: 2.317 local terms energy: -168.258990 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: -126.000 (S_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: 221 Temperature: 1.200000 Total energy: -696.893289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.893289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.693289 (E_RNA) where: Base-Base interactions energy: -404.263 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.387 local terms energy: -159.043078 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: -133.200 (S_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: 221 Temperature: 1.250000 Total energy: -649.600048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.600048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.800048 (E_RNA) where: Base-Base interactions energy: -378.905 where: short stacking energy: -149.715 Base-Backbone interact. energy: -0.847 local terms energy: -133.047810 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -598.618939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.618939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.418939 (E_RNA) where: Base-Base interactions energy: -338.267 where: short stacking energy: -126.331 Base-Backbone interact. energy: -0.837 local terms energy: -153.314350 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: -106.200 (S_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: 221 Temperature: 1.350000 Total energy: -528.071259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.071259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.271259 (E_RNA) where: Base-Base interactions energy: -296.342 where: short stacking energy: -119.826 Base-Backbone interact. energy: -1.580 local terms energy: -120.349155 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: -109.800 (S_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: 222 Temperature: 0.900000 Total energy: -804.373777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.373777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.173777 (E_RNA) where: Base-Base interactions energy: -472.481 where: short stacking energy: -178.320 Base-Backbone interact. energy: 1.351 local terms energy: -191.044072 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: -142.200 (S_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: 222 Temperature: 0.950000 Total energy: -772.445247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.445247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.845247 (E_RNA) where: Base-Base interactions energy: -456.175 where: short stacking energy: -174.243 Base-Backbone interact. energy: -2.824 local terms energy: -174.846286 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: -138.600 (S_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: 222 Temperature: 1.000000 Total energy: -781.098690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.098690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.298690 (E_RNA) where: Base-Base interactions energy: -464.541 where: short stacking energy: -168.204 Base-Backbone interact. energy: -1.379 local terms energy: -178.378401 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: -136.800 (S_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: 222 Temperature: 1.050000 Total energy: -742.512768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.512768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.912768 (E_RNA) where: Base-Base interactions energy: -420.090 where: short stacking energy: -167.435 Base-Backbone interact. energy: -2.706 local terms energy: -181.117085 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -720.409982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.409982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.409982 (E_RNA) where: Base-Base interactions energy: -400.031 where: short stacking energy: -159.211 Base-Backbone interact. energy: 1.978 local terms energy: -178.356260 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: -144.000 (S_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: 222 Temperature: 1.150000 Total energy: -620.750801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.750801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.750801 (E_RNA) where: Base-Base interactions energy: -350.374 where: short stacking energy: -127.746 Base-Backbone interact. energy: 7.312 local terms energy: -151.689385 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: -126.000 (S_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: 222 Temperature: 1.200000 Total energy: -692.991144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.991144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.391144 (E_RNA) where: Base-Base interactions energy: -404.625 where: short stacking energy: -155.427 Base-Backbone interact. energy: 1.044 local terms energy: -159.810779 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -661.011547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.011547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.211547 (E_RNA) where: Base-Base interactions energy: -378.096 where: short stacking energy: -153.836 Base-Backbone interact. energy: -0.216 local terms energy: -145.899554 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -592.690993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.690993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.890993 (E_RNA) where: Base-Base interactions energy: -337.995 where: short stacking energy: -136.522 Base-Backbone interact. energy: 0.600 local terms energy: -145.496216 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -541.367850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.367850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.567850 (E_RNA) where: Base-Base interactions energy: -310.439 where: short stacking energy: -135.784 Base-Backbone interact. energy: -0.171 local terms energy: -129.958106 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: -100.800 (S_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: 223 Temperature: 0.900000 Total energy: -796.641439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.641439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.241439 (E_RNA) where: Base-Base interactions energy: -481.038 where: short stacking energy: -183.238 Base-Backbone interact. energy: -0.135 local terms energy: -175.068386 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: -140.400 (S_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: 223 Temperature: 0.950000 Total energy: -781.606136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.606136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.606136 (E_RNA) where: Base-Base interactions energy: -451.452 where: short stacking energy: -164.287 Base-Backbone interact. energy: -1.234 local terms energy: -184.919489 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: -144.000 (S_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: 223 Temperature: 1.000000 Total energy: -754.085396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.085396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.885396 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -157.981 Base-Backbone interact. energy: -1.482 local terms energy: -180.302218 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -718.073145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.073145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.873145 (E_RNA) where: Base-Base interactions energy: -398.843 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.339 local terms energy: -176.691700 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: -142.200 (S_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: 223 Temperature: 1.100000 Total energy: -724.737238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.737238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.337238 (E_RNA) where: Base-Base interactions energy: -413.510 where: short stacking energy: -146.500 Base-Backbone interact. energy: 0.230 local terms energy: -171.057112 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: -140.400 (S_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: 223 Temperature: 1.150000 Total energy: -700.139663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.139663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.539663 (E_RNA) where: Base-Base interactions energy: -405.114 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.427 local terms energy: -164.997944 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -653.368564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.368564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.968564 (E_RNA) where: Base-Base interactions energy: -376.498 where: short stacking energy: -137.101 Base-Backbone interact. energy: -2.353 local terms energy: -152.117630 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -684.103010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.103010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.103010 (E_RNA) where: Base-Base interactions energy: -385.901 where: short stacking energy: -146.136 Base-Backbone interact. energy: -1.294 local terms energy: -161.908244 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -574.083429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.083429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.883429 (E_RNA) where: Base-Base interactions energy: -342.379 where: short stacking energy: -133.309 Base-Backbone interact. energy: -1.562 local terms energy: -114.942668 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -491.211515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.211515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.611515 (E_RNA) where: Base-Base interactions energy: -269.910 where: short stacking energy: -104.217 Base-Backbone interact. energy: 0.122 local terms energy: -127.823198 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -793.420841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.420841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.220841 (E_RNA) where: Base-Base interactions energy: -480.238 where: short stacking energy: -180.926 Base-Backbone interact. energy: -0.105 local terms energy: -170.876857 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -780.592916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.592916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.392916 (E_RNA) where: Base-Base interactions energy: -459.165 where: short stacking energy: -163.286 Base-Backbone interact. energy: -2.021 local terms energy: -177.206820 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -734.650799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.650799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.250799 (E_RNA) where: Base-Base interactions energy: -411.544 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.954 local terms energy: -181.752984 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: -140.400 (S_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: 224 Temperature: 1.050000 Total energy: -743.622598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.622598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.022598 (E_RNA) where: Base-Base interactions energy: -440.274 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.766 local terms energy: -163.982469 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: -138.600 (S_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: 224 Temperature: 1.100000 Total energy: -737.155902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.155902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.355902 (E_RNA) where: Base-Base interactions energy: -436.217 where: short stacking energy: -169.677 Base-Backbone interact. energy: -0.640 local terms energy: -163.498128 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: -136.800 (S_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: 224 Temperature: 1.150000 Total energy: -685.868832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.868832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.268832 (E_RNA) where: Base-Base interactions energy: -388.661 where: short stacking energy: -135.157 Base-Backbone interact. energy: -0.861 local terms energy: -166.746670 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -674.011376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.011376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.811376 (E_RNA) where: Base-Base interactions energy: -385.095 where: short stacking energy: -151.111 Base-Backbone interact. energy: 1.546 local terms energy: -157.263013 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -623.286816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.286816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.486816 (E_RNA) where: Base-Base interactions energy: -356.343 where: short stacking energy: -121.307 Base-Backbone interact. energy: -0.576 local terms energy: -147.568186 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -572.871647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.871647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.271647 (E_RNA) where: Base-Base interactions energy: -321.784 where: short stacking energy: -111.764 Base-Backbone interact. energy: 0.201 local terms energy: -139.688068 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: -111.600 (S_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: 224 Temperature: 1.350000 Total energy: -535.940297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.940297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.940297 (E_RNA) where: Base-Base interactions energy: -303.883 where: short stacking energy: -106.318 Base-Backbone interact. energy: 2.723 local terms energy: -126.780843 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -800.510699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.510699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.510699 (E_RNA) where: Base-Base interactions energy: -473.885 where: short stacking energy: -187.202 Base-Backbone interact. energy: 4.316 local terms energy: -186.941398 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -786.484098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.484098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.484098 (E_RNA) where: Base-Base interactions energy: -455.109 where: short stacking energy: -167.170 Base-Backbone interact. energy: 1.686 local terms energy: -189.060882 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -745.344580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.344580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.144580 (E_RNA) where: Base-Base interactions energy: -419.319 where: short stacking energy: -175.164 Base-Backbone interact. energy: -1.423 local terms energy: -182.402938 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: -142.200 (S_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: -719.283711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.283711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.283711 (E_RNA) where: Base-Base interactions energy: -414.789 where: short stacking energy: -170.268 Base-Backbone interact. energy: 0.784 local terms energy: -170.279638 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -726.810414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.810414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.410414 (E_RNA) where: Base-Base interactions energy: -419.811 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.503 local terms energy: -166.095704 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -691.823165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.823165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.823165 (E_RNA) where: Base-Base interactions energy: -405.105 where: short stacking energy: -152.342 Base-Backbone interact. energy: -1.260 local terms energy: -150.458339 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: -135.000 (S_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: 225 Temperature: 1.200000 Total energy: -677.270833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.270833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.470833 (E_RNA) where: Base-Base interactions energy: -398.907 where: short stacking energy: -146.474 Base-Backbone interact. energy: -0.668 local terms energy: -149.895919 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -636.342049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.342049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.942049 (E_RNA) where: Base-Base interactions energy: -384.972 where: short stacking energy: -140.684 Base-Backbone interact. energy: -1.032 local terms energy: -127.938025 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -551.594465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.594465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.194465 (E_RNA) where: Base-Base interactions energy: -298.930 where: short stacking energy: -112.375 Base-Backbone interact. energy: -1.446 local terms energy: -128.819025 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: -122.400 (S_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: 225 Temperature: 1.350000 Total energy: -468.116044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.116044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.716044 (E_RNA) where: Base-Base interactions energy: -257.988 where: short stacking energy: -98.864 Base-Backbone interact. energy: -1.733 local terms energy: -121.995244 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -788.628043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.628043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.428043 (E_RNA) where: Base-Base interactions energy: -459.071 where: short stacking energy: -171.449 Base-Backbone interact. energy: 0.534 local terms energy: -187.890656 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: -142.200 (S_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: -795.488392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.488392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.088392 (E_RNA) where: Base-Base interactions energy: -477.215 where: short stacking energy: -177.760 Base-Backbone interact. energy: -0.667 local terms energy: -177.206780 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -732.729745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.729745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.529745 (E_RNA) where: Base-Base interactions energy: -415.393 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.519 local terms energy: -174.617876 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: -142.200 (S_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: 226 Temperature: 1.050000 Total energy: -726.137994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.137994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.337994 (E_RNA) where: Base-Base interactions energy: -425.376 where: short stacking energy: -173.801 Base-Backbone interact. energy: -0.917 local terms energy: -163.045589 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -715.154608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.154608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.954608 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -162.035 Base-Backbone interact. energy: 0.707 local terms energy: -169.278663 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -718.662374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.662374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.662374 (E_RNA) where: Base-Base interactions energy: -415.081 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.078 local terms energy: -159.503589 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: -144.000 (S_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: 226 Temperature: 1.200000 Total energy: -676.129438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.129438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.929438 (E_RNA) where: Base-Base interactions energy: -405.099 where: short stacking energy: -145.809 Base-Backbone interact. energy: 1.472 local terms energy: -139.302805 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: -133.200 (S_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: 226 Temperature: 1.250000 Total energy: -639.116140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.116140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.716140 (E_RNA) where: Base-Base interactions energy: -368.035 where: short stacking energy: -138.260 Base-Backbone interact. energy: -0.187 local terms energy: -157.494834 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -568.643103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.643103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.243103 (E_RNA) where: Base-Base interactions energy: -312.809 where: short stacking energy: -122.238 Base-Backbone interact. energy: 2.596 local terms energy: -145.030359 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: -113.400 (S_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: 226 Temperature: 1.350000 Total energy: -474.100950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.100950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.100950 (E_RNA) where: Base-Base interactions energy: -281.494 where: short stacking energy: -108.023 Base-Backbone interact. energy: -1.361 local terms energy: -101.245413 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -4.458 tors. eta vs tors. theta energy: -11.481 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -786.043264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.043264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.843264 (E_RNA) where: Base-Base interactions energy: -468.357 where: short stacking energy: -171.430 Base-Backbone interact. energy: -0.520 local terms energy: -174.965947 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: -142.200 (S_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: -787.473168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.473168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.073168 (E_RNA) where: Base-Base interactions energy: -470.324 where: short stacking energy: -179.490 Base-Backbone interact. energy: -0.821 local terms energy: -175.928279 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -745.408003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.408003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.408003 (E_RNA) where: Base-Base interactions energy: -425.467 where: short stacking energy: -175.547 Base-Backbone interact. energy: 2.125 local terms energy: -178.065315 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -717.966030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.966030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.966030 (E_RNA) where: Base-Base interactions energy: -402.162 where: short stacking energy: -150.148 Base-Backbone interact. energy: -1.252 local terms energy: -179.552317 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: -135.000 (S_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: 227 Temperature: 1.100000 Total energy: -718.176600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.176600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.376600 (E_RNA) where: Base-Base interactions energy: -427.621 where: short stacking energy: -164.522 Base-Backbone interact. energy: 1.119 local terms energy: -154.874068 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -717.955329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.955329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.755329 (E_RNA) where: Base-Base interactions energy: -412.381 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.455 local terms energy: -162.918725 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: -142.200 (S_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: 227 Temperature: 1.200000 Total energy: -671.920282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.920282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.720282 (E_RNA) where: Base-Base interactions energy: -383.567 where: short stacking energy: -135.713 Base-Backbone interact. energy: -0.843 local terms energy: -154.310513 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -596.549283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.549283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.549283 (E_RNA) where: Base-Base interactions energy: -332.323 where: short stacking energy: -130.938 Base-Backbone interact. energy: -0.731 local terms energy: -146.494639 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: -117.000 (S_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: 227 Temperature: 1.300000 Total energy: -591.356775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.356775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.756775 (E_RNA) where: Base-Base interactions energy: -350.161 where: short stacking energy: -124.778 Base-Backbone interact. energy: 3.064 local terms energy: -132.659428 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: -111.600 (S_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: 227 Temperature: 1.350000 Total energy: -480.177365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.177365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.577365 (E_RNA) where: Base-Base interactions energy: -271.957 where: short stacking energy: -100.554 Base-Backbone interact. energy: 3.617 local terms energy: -118.237881 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -794.978151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.978151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.778151 (E_RNA) where: Base-Base interactions energy: -472.657 where: short stacking energy: -179.579 Base-Backbone interact. energy: 5.277 local terms energy: -185.397900 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -764.366166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.366166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.366166 (E_RNA) where: Base-Base interactions energy: -444.605 where: short stacking energy: -160.048 Base-Backbone interact. energy: 1.708 local terms energy: -177.469404 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -731.720093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.720093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.920093 (E_RNA) where: Base-Base interactions energy: -433.889 where: short stacking energy: -175.857 Base-Backbone interact. energy: -0.392 local terms energy: -160.639343 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -723.412621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.412621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.212621 (E_RNA) where: Base-Base interactions energy: -410.316 where: short stacking energy: -160.912 Base-Backbone interact. energy: -1.874 local terms energy: -169.022888 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -721.495338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.495338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.295338 (E_RNA) where: Base-Base interactions energy: -412.196 where: short stacking energy: -152.411 Base-Backbone interact. energy: -1.418 local terms energy: -165.681807 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: -142.200 (S_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: 228 Temperature: 1.150000 Total energy: -703.581698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.581698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.781698 (E_RNA) where: Base-Base interactions energy: -401.857 where: short stacking energy: -146.787 Base-Backbone interact. energy: -1.018 local terms energy: -163.907191 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: -136.800 (S_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: 228 Temperature: 1.200000 Total energy: -676.577696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.577696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.377696 (E_RNA) where: Base-Base interactions energy: -375.685 where: short stacking energy: -142.966 Base-Backbone interact. energy: 0.332 local terms energy: -159.024966 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: -142.200 (S_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: 228 Temperature: 1.250000 Total energy: -573.074411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.074411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.474411 (E_RNA) where: Base-Base interactions energy: -319.292 where: short stacking energy: -119.402 Base-Backbone interact. energy: -0.514 local terms energy: -141.668117 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: -111.600 (S_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: -636.083560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.083560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.683560 (E_RNA) where: Base-Base interactions energy: -362.350 where: short stacking energy: -139.023 Base-Backbone interact. energy: -1.454 local terms energy: -149.879722 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -459.807106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.807106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.007106 (E_RNA) where: Base-Base interactions energy: -254.282 where: short stacking energy: -101.063 Base-Backbone interact. energy: -0.134 local terms energy: -113.590911 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -13.528 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -791.211925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.211925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.011925 (E_RNA) where: Base-Base interactions energy: -471.947 where: short stacking energy: -167.464 Base-Backbone interact. energy: 5.362 local terms energy: -182.427561 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -752.781027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.781027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.981027 (E_RNA) where: Base-Base interactions energy: -438.906 where: short stacking energy: -171.645 Base-Backbone interact. energy: -1.285 local terms energy: -175.789984 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: -136.800 (S_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: 229 Temperature: 1.000000 Total energy: -766.299056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.299056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.099056 (E_RNA) where: Base-Base interactions energy: -446.203 where: short stacking energy: -159.566 Base-Backbone interact. energy: -2.873 local terms energy: -175.023365 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: -142.200 (S_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: 229 Temperature: 1.050000 Total energy: -749.240660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.240660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.040660 (E_RNA) where: Base-Base interactions energy: -446.071 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.834 local terms energy: -160.136460 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: -142.200 (S_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: 229 Temperature: 1.100000 Total energy: -719.595322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.595322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.195322 (E_RNA) where: Base-Base interactions energy: -417.341 where: short stacking energy: -170.499 Base-Backbone interact. energy: -1.498 local terms energy: -160.355628 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -684.327858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.327858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.127858 (E_RNA) where: Base-Base interactions energy: -387.299 where: short stacking energy: -150.854 Base-Backbone interact. energy: -1.158 local terms energy: -162.670953 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: -133.200 (S_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: 229 Temperature: 1.200000 Total energy: -705.322447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.322447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.522447 (E_RNA) where: Base-Base interactions energy: -405.279 where: short stacking energy: -150.118 Base-Backbone interact. energy: -1.047 local terms energy: -162.195931 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: -136.800 (S_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: -638.864896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.864896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.664896 (E_RNA) where: Base-Base interactions energy: -358.012 where: short stacking energy: -135.894 Base-Backbone interact. energy: -0.281 local terms energy: -156.371606 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -564.162436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.162436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.762436 (E_RNA) where: Base-Base interactions energy: -313.469 where: short stacking energy: -107.803 Base-Backbone interact. energy: -0.677 local terms energy: -136.616330 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -504.797371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.797371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.797371 (E_RNA) where: Base-Base interactions energy: -283.550 where: short stacking energy: -114.931 Base-Backbone interact. energy: -1.346 local terms energy: -129.902289 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: -90.000 (S_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: -791.638786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.638786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.638786 (E_RNA) where: Base-Base interactions energy: -459.049 where: short stacking energy: -176.711 Base-Backbone interact. energy: -0.224 local terms energy: -188.365454 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -756.592748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.592748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.992748 (E_RNA) where: Base-Base interactions energy: -447.124 where: short stacking energy: -172.154 Base-Backbone interact. energy: -0.852 local terms energy: -170.016868 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: -138.600 (S_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: 230 Temperature: 1.000000 Total energy: -753.211671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.211671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.611671 (E_RNA) where: Base-Base interactions energy: -428.819 where: short stacking energy: -164.178 Base-Backbone interact. energy: -2.574 local terms energy: -183.219181 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: -138.600 (S_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: 230 Temperature: 1.050000 Total energy: -759.768137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.768137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.568137 (E_RNA) where: Base-Base interactions energy: -442.365 where: short stacking energy: -160.071 Base-Backbone interact. energy: -1.109 local terms energy: -174.094277 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: -142.200 (S_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: 230 Temperature: 1.100000 Total energy: -731.877948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.877948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.077948 (E_RNA) where: Base-Base interactions energy: -413.886 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.816 local terms energy: -180.376186 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: -136.800 (S_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: 230 Temperature: 1.150000 Total energy: -706.984955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.984955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.984955 (E_RNA) where: Base-Base interactions energy: -418.757 where: short stacking energy: -154.674 Base-Backbone interact. energy: -0.821 local terms energy: -152.407131 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -692.149388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.149388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.149388 (E_RNA) where: Base-Base interactions energy: -398.951 where: short stacking energy: -144.736 Base-Backbone interact. energy: -0.108 local terms energy: -149.090435 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: -144.000 (S_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: 230 Temperature: 1.250000 Total energy: -646.513830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.513830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.113830 (E_RNA) where: Base-Base interactions energy: -379.334 where: short stacking energy: -127.002 Base-Backbone interact. energy: -1.254 local terms energy: -143.525966 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -28.821 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -568.506166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.506166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.906166 (E_RNA) where: Base-Base interactions energy: -308.766 where: short stacking energy: -120.905 Base-Backbone interact. energy: -0.001 local terms energy: -148.139730 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -490.465541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.465541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.065541 (E_RNA) where: Base-Base interactions energy: -261.247 where: short stacking energy: -101.481 Base-Backbone interact. energy: 0.294 local terms energy: -134.111955 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: -95.400 (S_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: -805.897305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.897305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.697305 (E_RNA) where: Base-Base interactions energy: -477.705 where: short stacking energy: -182.324 Base-Backbone interact. energy: -2.196 local terms energy: -183.796468 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: -142.200 (S_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: 231 Temperature: 0.950000 Total energy: -757.713132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.713132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.313132 (E_RNA) where: Base-Base interactions energy: -436.711 where: short stacking energy: -169.840 Base-Backbone interact. energy: 0.400 local terms energy: -181.002168 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: -140.400 (S_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: 231 Temperature: 1.000000 Total energy: -750.136429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.136429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.136429 (E_RNA) where: Base-Base interactions energy: -434.353 where: short stacking energy: -160.891 Base-Backbone interact. energy: 0.698 local terms energy: -181.481962 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -744.802069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.802069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.202069 (E_RNA) where: Base-Base interactions energy: -441.852 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.588 local terms energy: -163.761716 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -749.877239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.877239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.877239 (E_RNA) where: Base-Base interactions energy: -425.339 where: short stacking energy: -161.702 Base-Backbone interact. energy: -1.231 local terms energy: -179.307157 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: -144.000 (S_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: 231 Temperature: 1.150000 Total energy: -696.894316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.894316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.494316 (E_RNA) where: Base-Base interactions energy: -401.600 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.683 local terms energy: -163.211449 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -696.578689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.578689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.778689 (E_RNA) where: Base-Base interactions energy: -401.837 where: short stacking energy: -154.371 Base-Backbone interact. energy: -1.709 local terms energy: -156.232350 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: -136.800 (S_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: 231 Temperature: 1.250000 Total energy: -627.979533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.979533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.779533 (E_RNA) where: Base-Base interactions energy: -368.659 where: short stacking energy: -126.076 Base-Backbone interact. energy: -0.941 local terms energy: -134.180014 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -549.098853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.098853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.298853 (E_RNA) where: Base-Base interactions energy: -300.077 where: short stacking energy: -117.695 Base-Backbone interact. energy: -1.223 local terms energy: -137.998281 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -481.648092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.648092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.648092 (E_RNA) where: Base-Base interactions energy: -282.414 where: short stacking energy: -114.460 Base-Backbone interact. energy: 5.040 local terms energy: -114.274659 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: -90.000 (S_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: -809.232644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.232644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.832644 (E_RNA) where: Base-Base interactions energy: -488.295 where: short stacking energy: -183.554 Base-Backbone interact. energy: -1.818 local terms energy: -178.719104 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: -140.400 (S_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: 232 Temperature: 0.950000 Total energy: -752.522336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.522336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.922336 (E_RNA) where: Base-Base interactions energy: -442.713 where: short stacking energy: -163.170 Base-Backbone interact. energy: 1.592 local terms energy: -172.801909 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: -138.600 (S_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: 232 Temperature: 1.000000 Total energy: -757.839076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.839076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.839076 (E_RNA) where: Base-Base interactions energy: -436.244 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.551 local terms energy: -177.043814 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -737.376650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.376650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.776650 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.053 local terms energy: -174.893489 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -723.401659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.401659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.401659 (E_RNA) where: Base-Base interactions energy: -413.887 where: short stacking energy: -147.197 Base-Backbone interact. energy: -0.686 local terms energy: -164.829385 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: -144.000 (S_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: 232 Temperature: 1.150000 Total energy: -682.540365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.540365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.740365 (E_RNA) where: Base-Base interactions energy: -406.913 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.786 local terms energy: -147.041219 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -680.098976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.098976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.098976 (E_RNA) where: Base-Base interactions energy: -402.724 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.098 local terms energy: -142.277054 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: -135.000 (S_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: -598.224143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.224143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.424143 (E_RNA) where: Base-Base interactions energy: -330.389 where: short stacking energy: -120.088 Base-Backbone interact. energy: 1.428 local terms energy: -141.463416 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -560.510856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.510856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.910856 (E_RNA) where: Base-Base interactions energy: -313.925 where: short stacking energy: -129.192 Base-Backbone interact. energy: -0.713 local terms energy: -134.273329 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: -111.600 (S_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: 232 Temperature: 1.350000 Total energy: -490.642823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.642823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.642823 (E_RNA) where: Base-Base interactions energy: -284.882 where: short stacking energy: -101.730 Base-Backbone interact. energy: 2.599 local terms energy: -109.359560 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -2.631 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: -99.000 (S_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: -793.517768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.517768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.317768 (E_RNA) where: Base-Base interactions energy: -465.148 where: short stacking energy: -172.901 Base-Backbone interact. energy: 0.230 local terms energy: -186.399546 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: -142.200 (S_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: 233 Temperature: 0.950000 Total energy: -772.399240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.399240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.199240 (E_RNA) where: Base-Base interactions energy: -453.704 where: short stacking energy: -161.976 Base-Backbone interact. energy: -1.885 local terms energy: -174.610213 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: -142.200 (S_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: 233 Temperature: 1.000000 Total energy: -760.587496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.587496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.587496 (E_RNA) where: Base-Base interactions energy: -439.139 where: short stacking energy: -161.089 Base-Backbone interact. energy: -1.070 local terms energy: -176.378466 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: -144.000 (S_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: 233 Temperature: 1.050000 Total energy: -734.165512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.165512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.965512 (E_RNA) where: Base-Base interactions energy: -424.945 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.989 local terms energy: -166.031823 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: -142.200 (S_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: 233 Temperature: 1.100000 Total energy: -723.763978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.763978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.363978 (E_RNA) where: Base-Base interactions energy: -421.422 where: short stacking energy: -163.070 Base-Backbone interact. energy: -1.509 local terms energy: -160.433487 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: -140.400 (S_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: 233 Temperature: 1.150000 Total energy: -704.659912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.659912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.459912 (E_RNA) where: Base-Base interactions energy: -401.691 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.375 local terms energy: -160.393782 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: -142.200 (S_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: 233 Temperature: 1.200000 Total energy: -691.646439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.646439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.246439 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -164.229 Base-Backbone interact. energy: 0.704 local terms energy: -153.293153 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -624.179366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.179366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.779366 (E_RNA) where: Base-Base interactions energy: -364.296 where: short stacking energy: -135.107 Base-Backbone interact. energy: -0.463 local terms energy: -137.019840 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -541.594509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.594509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.394509 (E_RNA) where: Base-Base interactions energy: -300.480 where: short stacking energy: -114.364 Base-Backbone interact. energy: 2.803 local terms energy: -137.717022 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: -106.200 (S_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: 233 Temperature: 1.350000 Total energy: -512.261817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.261817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.061817 (E_RNA) where: Base-Base interactions energy: -289.933 where: short stacking energy: -105.116 Base-Backbone interact. energy: -0.708 local terms energy: -115.420126 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: -106.200 (S_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: -788.168671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.168671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.368671 (E_RNA) where: Base-Base interactions energy: -461.860 where: short stacking energy: -171.722 Base-Backbone interact. energy: 1.553 local terms energy: -191.061113 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: -136.800 (S_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: 234 Temperature: 0.950000 Total energy: -775.601438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.601438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.001438 (E_RNA) where: Base-Base interactions energy: -451.349 where: short stacking energy: -166.477 Base-Backbone interact. energy: -1.721 local terms energy: -183.932107 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: -138.600 (S_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: 234 Temperature: 1.000000 Total energy: -746.147947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.147947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.947947 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.922 local terms energy: -174.335453 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -743.746176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.746176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.146176 (E_RNA) where: Base-Base interactions energy: -434.643 where: short stacking energy: -165.619 Base-Backbone interact. energy: 4.293 local terms energy: -174.796602 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: -138.600 (S_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: 234 Temperature: 1.100000 Total energy: -730.589317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.589317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.389317 (E_RNA) where: Base-Base interactions energy: -425.976 where: short stacking energy: -164.369 Base-Backbone interact. energy: 0.367 local terms energy: -162.780372 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: -142.200 (S_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: 234 Temperature: 1.150000 Total energy: -717.773595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.773595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.773595 (E_RNA) where: Base-Base interactions energy: -414.645 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.738 local terms energy: -167.390634 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: -135.000 (S_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: 234 Temperature: 1.200000 Total energy: -679.975315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.975315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.975315 (E_RNA) where: Base-Base interactions energy: -390.711 where: short stacking energy: -148.075 Base-Backbone interact. energy: 0.125 local terms energy: -154.388855 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: -135.000 (S_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: 234 Temperature: 1.250000 Total energy: -617.983730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.983730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.383730 (E_RNA) where: Base-Base interactions energy: -354.590 where: short stacking energy: -131.843 Base-Backbone interact. energy: -0.716 local terms energy: -142.078148 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. 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: -570.356738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.356738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.556738 (E_RNA) where: Base-Base interactions energy: -320.343 where: short stacking energy: -118.738 Base-Backbone interact. energy: -0.666 local terms energy: -139.547480 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: -109.800 (S_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: 234 Temperature: 1.350000 Total energy: -518.007026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.007026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.007026 (E_RNA) where: Base-Base interactions energy: -283.454 where: short stacking energy: -116.105 Base-Backbone interact. energy: 0.626 local terms energy: -136.178849 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -21.643 Dist. restrs. and SS energy: -99.000 (S_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: -790.157209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.157209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.357209 (E_RNA) where: Base-Base interactions energy: -459.724 where: short stacking energy: -171.552 Base-Backbone interact. energy: 0.097 local terms energy: -193.730212 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: -136.800 (S_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: 235 Temperature: 0.950000 Total energy: -785.300606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.300606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.500606 (E_RNA) where: Base-Base interactions energy: -470.531 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.833 local terms energy: -177.136737 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: -136.800 (S_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: 235 Temperature: 1.000000 Total energy: -759.884979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.884979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.684979 (E_RNA) where: Base-Base interactions energy: -441.898 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.689 local terms energy: -175.097991 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: -142.200 (S_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: 235 Temperature: 1.050000 Total energy: -747.384038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.384038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.184038 (E_RNA) where: Base-Base interactions energy: -431.328 where: short stacking energy: -162.330 Base-Backbone interact. energy: -1.156 local terms energy: -172.699607 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: -142.200 (S_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: 235 Temperature: 1.100000 Total energy: -730.107484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.107484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.707484 (E_RNA) where: Base-Base interactions energy: -430.202 where: short stacking energy: -159.439 Base-Backbone interact. energy: -1.941 local terms energy: -157.563946 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: -140.400 (S_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: 235 Temperature: 1.150000 Total energy: -701.747423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.747423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.747423 (E_RNA) where: Base-Base interactions energy: -402.479 where: short stacking energy: -156.053 Base-Backbone interact. energy: 1.148 local terms energy: -165.416440 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: -135.000 (S_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: 235 Temperature: 1.200000 Total energy: -692.743869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.743869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.543869 (E_RNA) where: Base-Base interactions energy: -421.401 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.702 local terms energy: -137.441265 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: -133.200 (S_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: -584.173317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.173317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.173317 (E_RNA) where: Base-Base interactions energy: -333.435 where: short stacking energy: -125.189 Base-Backbone interact. energy: -1.012 local terms energy: -141.726393 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: -108.000 (S_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: 235 Temperature: 1.300000 Total energy: -602.878504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.878504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.878504 (E_RNA) where: Base-Base interactions energy: -348.202 where: short stacking energy: -133.180 Base-Backbone interact. energy: -0.787 local terms energy: -136.889612 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: -117.000 (S_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: 235 Temperature: 1.350000 Total energy: -512.748292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.748292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.548292 (E_RNA) where: Base-Base interactions energy: -287.088 where: short stacking energy: -119.361 Base-Backbone interact. energy: -0.703 local terms energy: -127.756976 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: -97.200 (S_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: -805.830679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.830679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.630679 (E_RNA) where: Base-Base interactions energy: -475.334 where: short stacking energy: -182.645 Base-Backbone interact. energy: -0.413 local terms energy: -187.883732 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: -142.200 (S_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: 236 Temperature: 0.950000 Total energy: -772.371447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.371447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.771447 (E_RNA) where: Base-Base interactions energy: -465.045 where: short stacking energy: -172.473 Base-Backbone interact. energy: -2.219 local terms energy: -166.507677 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: -138.600 (S_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: 236 Temperature: 1.000000 Total energy: -744.436903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.436903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.236903 (E_RNA) where: Base-Base interactions energy: -415.857 where: short stacking energy: -169.512 Base-Backbone interact. energy: -1.927 local terms energy: -184.452831 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: -142.200 (S_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: 236 Temperature: 1.050000 Total energy: -749.070696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.070696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.070696 (E_RNA) where: Base-Base interactions energy: -434.454 where: short stacking energy: -170.037 Base-Backbone interact. energy: -1.256 local terms energy: -169.360372 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: -144.000 (S_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: 236 Temperature: 1.100000 Total energy: -737.168028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.168028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.168028 (E_RNA) where: Base-Base interactions energy: -434.575 where: short stacking energy: -173.039 Base-Backbone interact. energy: -1.267 local terms energy: -166.326111 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: -135.000 (S_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: 236 Temperature: 1.150000 Total energy: -701.678514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.678514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.478514 (E_RNA) where: Base-Base interactions energy: -406.059 where: short stacking energy: -156.441 Base-Backbone interact. energy: 5.518 local terms energy: -158.938134 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: -142.200 (S_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: -566.835462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.835462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.635462 (E_RNA) where: Base-Base interactions energy: -322.956 where: short stacking energy: -118.046 Base-Backbone interact. energy: -0.757 local terms energy: -136.922983 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -671.375185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.375185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.375185 (E_RNA) where: Base-Base interactions energy: -394.756 where: short stacking energy: -143.892 Base-Backbone interact. energy: -0.726 local terms energy: -140.892689 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: -135.000 (S_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: -593.648434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.648434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.848434 (E_RNA) where: Base-Base interactions energy: -327.185 where: short stacking energy: -130.234 Base-Backbone interact. energy: -0.166 local terms energy: -147.496642 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -489.490448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.490448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.890448 (E_RNA) where: Base-Base interactions energy: -270.250 where: short stacking energy: -115.905 Base-Backbone interact. energy: -0.561 local terms energy: -125.078798 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: -93.600 (S_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: -798.409385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.409385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.809385 (E_RNA) where: Base-Base interactions energy: -471.321 where: short stacking energy: -172.979 Base-Backbone interact. energy: -2.962 local terms energy: -185.526880 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: -138.600 (S_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: 237 Temperature: 0.950000 Total energy: -784.517386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.517386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.117386 (E_RNA) where: Base-Base interactions energy: -466.448 where: short stacking energy: -176.334 Base-Backbone interact. energy: -1.541 local terms energy: -176.128198 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: -140.400 (S_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: 237 Temperature: 1.000000 Total energy: -746.951889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.951889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.551889 (E_RNA) where: Base-Base interactions energy: -439.380 where: short stacking energy: -172.249 Base-Backbone interact. energy: -1.003 local terms energy: -166.169095 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -745.703090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.703090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.903090 (E_RNA) where: Base-Base interactions energy: -425.564 where: short stacking energy: -171.917 Base-Backbone interact. energy: -1.364 local terms energy: -181.974871 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -730.078487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.078487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.078487 (E_RNA) where: Base-Base interactions energy: -424.723 where: short stacking energy: -164.753 Base-Backbone interact. energy: -1.834 local terms energy: -159.521460 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: -144.000 (S_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: 237 Temperature: 1.150000 Total energy: -696.282789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.282789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.282789 (E_RNA) where: Base-Base interactions energy: -400.215 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.309 local terms energy: -151.758808 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: -144.000 (S_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: 237 Temperature: 1.200000 Total energy: -610.400056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.400056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.200056 (E_RNA) where: Base-Base interactions energy: -358.986 where: short stacking energy: -135.960 Base-Backbone interact. energy: 2.109 local terms energy: -138.323197 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -677.542456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.542456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.542456 (E_RNA) where: Base-Base interactions energy: -377.330 where: short stacking energy: -143.031 Base-Backbone interact. energy: -0.141 local terms energy: -165.071974 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -550.551054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.551054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.351054 (E_RNA) where: Base-Base interactions energy: -303.634 where: short stacking energy: -112.352 Base-Backbone interact. energy: 3.061 local terms energy: -134.778115 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -487.892225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.892225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.692225 (E_RNA) where: Base-Base interactions energy: -261.187 where: short stacking energy: -98.351 Base-Backbone interact. energy: 0.384 local terms energy: -129.889400 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -15.439 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -788.644014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.644014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.844014 (E_RNA) where: Base-Base interactions energy: -454.615 where: short stacking energy: -167.572 Base-Backbone interact. energy: -2.464 local terms energy: -194.765907 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: -136.800 (S_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: 238 Temperature: 0.950000 Total energy: -798.985081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.985081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.785081 (E_RNA) where: Base-Base interactions energy: -472.217 where: short stacking energy: -189.635 Base-Backbone interact. energy: -1.368 local terms energy: -183.200425 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: -142.200 (S_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: 238 Temperature: 1.000000 Total energy: -753.520055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.520055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.520055 (E_RNA) where: Base-Base interactions energy: -425.948 where: short stacking energy: -154.984 Base-Backbone interact. energy: -1.084 local terms energy: -182.488025 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -733.315236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.315236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.315236 (E_RNA) where: Base-Base interactions energy: -425.940 where: short stacking energy: -157.157 Base-Backbone interact. energy: 0.106 local terms energy: -172.481288 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -753.527270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.527270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.527270 (E_RNA) where: Base-Base interactions energy: -438.219 where: short stacking energy: -156.173 Base-Backbone interact. energy: -1.451 local terms energy: -169.857705 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: -144.000 (S_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: 238 Temperature: 1.150000 Total energy: -703.765192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.765192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.365192 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.400 local terms energy: -149.237540 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: -140.400 (S_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: 238 Temperature: 1.200000 Total energy: -683.231386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.231386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.231386 (E_RNA) where: Base-Base interactions energy: -400.338 where: short stacking energy: -155.276 Base-Backbone interact. energy: 0.750 local terms energy: -148.643585 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: -135.000 (S_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: 238 Temperature: 1.250000 Total energy: -595.930474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.930474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.330474 (E_RNA) where: Base-Base interactions energy: -352.705 where: short stacking energy: -131.575 Base-Backbone interact. energy: 2.384 local terms energy: -134.010072 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: -111.600 (S_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: 238 Temperature: 1.300000 Total energy: -544.139815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.139815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.939815 (E_RNA) where: Base-Base interactions energy: -300.330 where: short stacking energy: -119.749 Base-Backbone interact. energy: 0.892 local terms energy: -138.501650 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: -106.200 (S_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: 238 Temperature: 1.350000 Total energy: -497.557901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.557901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.757901 (E_RNA) where: Base-Base interactions energy: -296.385 where: short stacking energy: -120.388 Base-Backbone interact. energy: -1.397 local terms energy: -107.976404 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -778.344410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.344410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.144410 (E_RNA) where: Base-Base interactions energy: -452.244 where: short stacking energy: -165.458 Base-Backbone interact. energy: -1.192 local terms energy: -182.708149 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: -142.200 (S_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: 239 Temperature: 0.950000 Total energy: -779.534768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.534768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.534768 (E_RNA) where: Base-Base interactions energy: -456.538 where: short stacking energy: -177.055 Base-Backbone interact. energy: 0.491 local terms energy: -179.488184 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -782.227239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.227239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.027239 (E_RNA) where: Base-Base interactions energy: -455.980 where: short stacking energy: -180.245 Base-Backbone interact. energy: -1.141 local terms energy: -182.905956 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -740.019424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.019424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.019424 (E_RNA) where: Base-Base interactions energy: -424.968 where: short stacking energy: -165.387 Base-Backbone interact. energy: -1.010 local terms energy: -179.041116 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -758.655306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.655306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.455306 (E_RNA) where: Base-Base interactions energy: -448.382 where: short stacking energy: -163.048 Base-Backbone interact. energy: 0.408 local terms energy: -168.481740 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: -142.200 (S_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: 239 Temperature: 1.150000 Total energy: -690.040669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.040669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.640669 (E_RNA) where: Base-Base interactions energy: -383.726 where: short stacking energy: -151.348 Base-Backbone interact. energy: -0.636 local terms energy: -174.278407 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: -131.400 (S_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: 239 Temperature: 1.200000 Total energy: -680.438304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.438304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.638304 (E_RNA) where: Base-Base interactions energy: -381.849 where: short stacking energy: -150.684 Base-Backbone interact. energy: 0.415 local terms energy: -162.203787 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: -136.800 (S_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: 239 Temperature: 1.250000 Total energy: -611.623185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.623185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.223185 (E_RNA) where: Base-Base interactions energy: -353.770 where: short stacking energy: -135.750 Base-Backbone interact. energy: -0.655 local terms energy: -143.798615 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: -113.400 (S_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: 239 Temperature: 1.300000 Total energy: -567.030979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.030979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.230979 (E_RNA) where: Base-Base interactions energy: -311.614 where: short stacking energy: -120.546 Base-Backbone interact. energy: 1.239 local terms energy: -137.855414 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: -118.800 (S_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: 239 Temperature: 1.350000 Total energy: -506.778175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.778175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.778175 (E_RNA) where: Base-Base interactions energy: -287.388 where: short stacking energy: -109.969 Base-Backbone interact. energy: 1.270 local terms energy: -121.660118 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: -99.000 (S_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: 240 Temperature: 0.900000 Total energy: -774.073122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.073122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.073122 (E_RNA) where: Base-Base interactions energy: -448.905 where: short stacking energy: -169.089 Base-Backbone interact. energy: -1.595 local terms energy: -179.574027 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: -144.000 (S_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: 240 Temperature: 0.950000 Total energy: -781.045116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.045116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.845116 (E_RNA) where: Base-Base interactions energy: -451.401 where: short stacking energy: -160.865 Base-Backbone interact. energy: -1.263 local terms energy: -186.180848 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: -142.200 (S_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: 240 Temperature: 1.000000 Total energy: -755.703556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.703556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.303556 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -163.778 Base-Backbone interact. energy: -1.448 local terms energy: -184.686420 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -736.262457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.262457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.662457 (E_RNA) where: Base-Base interactions energy: -425.951 where: short stacking energy: -161.388 Base-Backbone interact. energy: -2.359 local terms energy: -169.353126 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -741.885966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.885966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.885966 (E_RNA) where: Base-Base interactions energy: -443.353 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.895 local terms energy: -153.638245 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: -144.000 (S_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: 240 Temperature: 1.150000 Total energy: -692.083020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.083020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.083020 (E_RNA) where: Base-Base interactions energy: -402.313 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.456 local terms energy: -154.314090 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -687.729646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.729646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.129646 (E_RNA) where: Base-Base interactions energy: -390.009 where: short stacking energy: -147.996 Base-Backbone interact. energy: -0.854 local terms energy: -158.266715 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -607.709660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.709660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.309660 (E_RNA) where: Base-Base interactions energy: -339.206 where: short stacking energy: -125.367 Base-Backbone interact. energy: -1.511 local terms energy: -144.592626 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: -122.400 (S_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: 240 Temperature: 1.300000 Total energy: -564.173114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.173114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.773114 (E_RNA) where: Base-Base interactions energy: -311.289 where: short stacking energy: -125.171 Base-Backbone interact. energy: 9.497 local terms energy: -148.981484 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -532.083940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.083940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.883940 (E_RNA) where: Base-Base interactions energy: -300.823 where: short stacking energy: -123.899 Base-Backbone interact. energy: 0.657 local terms energy: -134.718263 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: -97.200 (S_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: 241 Temperature: 0.900000 Total energy: -787.145795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.145795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.945795 (E_RNA) where: Base-Base interactions energy: -452.558 where: short stacking energy: -173.411 Base-Backbone interact. energy: -1.287 local terms energy: -191.101003 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: -142.200 (S_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: 241 Temperature: 0.950000 Total energy: -773.149727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.149727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.949727 (E_RNA) where: Base-Base interactions energy: -465.218 where: short stacking energy: -174.025 Base-Backbone interact. energy: -0.397 local terms energy: -165.334401 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: -142.200 (S_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: -757.516573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.516573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.316573 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.781 local terms energy: -178.856611 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: -142.200 (S_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: 241 Temperature: 1.050000 Total energy: -750.964556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.964556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.964556 (E_RNA) where: Base-Base interactions energy: -443.220 where: short stacking energy: -168.453 Base-Backbone interact. energy: 2.478 local terms energy: -166.222853 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -724.754840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.754840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.554840 (E_RNA) where: Base-Base interactions energy: -421.782 where: short stacking energy: -166.968 Base-Backbone interact. energy: -1.357 local terms energy: -168.415151 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: -133.200 (S_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: 241 Temperature: 1.150000 Total energy: -695.615643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.615643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.615643 (E_RNA) where: Base-Base interactions energy: -404.888 where: short stacking energy: -148.446 Base-Backbone interact. energy: -1.197 local terms energy: -154.530921 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: -135.000 (S_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: 241 Temperature: 1.200000 Total energy: -686.159968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.159968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.759968 (E_RNA) where: Base-Base interactions energy: -397.028 where: short stacking energy: -155.104 Base-Backbone interact. energy: 1.023 local terms energy: -158.754694 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: -131.400 (S_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: 241 Temperature: 1.250000 Total energy: -574.329323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.329323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.529323 (E_RNA) where: Base-Base interactions energy: -314.501 where: short stacking energy: -119.676 Base-Backbone interact. energy: -0.810 local terms energy: -140.218965 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -23.520 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -597.012843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.012843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.612843 (E_RNA) where: Base-Base interactions energy: -354.625 where: short stacking energy: -134.972 Base-Backbone interact. energy: 2.038 local terms energy: -131.026068 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -507.379689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.379689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.779689 (E_RNA) where: Base-Base interactions energy: -284.791 where: short stacking energy: -108.686 Base-Backbone interact. energy: -1.003 local terms energy: -127.986445 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: -93.600 (S_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: 242 Temperature: 0.900000 Total energy: -792.897904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.897904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.697904 (E_RNA) where: Base-Base interactions energy: -456.877 where: short stacking energy: -170.961 Base-Backbone interact. energy: -0.926 local terms energy: -192.894366 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: -142.200 (S_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: 242 Temperature: 0.950000 Total energy: -762.988356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.988356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.788356 (E_RNA) where: Base-Base interactions energy: -452.834 where: short stacking energy: -167.378 Base-Backbone interact. energy: -1.324 local terms energy: -166.629595 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: -142.200 (S_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: 242 Temperature: 1.000000 Total energy: -763.730489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.730489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.730489 (E_RNA) where: Base-Base interactions energy: -451.116 where: short stacking energy: -185.346 Base-Backbone interact. energy: -0.596 local terms energy: -168.018565 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -762.506770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.506770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.306770 (E_RNA) where: Base-Base interactions energy: -450.398 where: short stacking energy: -171.552 Base-Backbone interact. energy: 0.051 local terms energy: -169.959461 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -721.044849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.044849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.644849 (E_RNA) where: Base-Base interactions energy: -411.344 where: short stacking energy: -160.698 Base-Backbone interact. energy: 1.489 local terms energy: -170.789817 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: -140.400 (S_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: 242 Temperature: 1.150000 Total energy: -714.469339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.469339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.469339 (E_RNA) where: Base-Base interactions energy: -426.594 where: short stacking energy: -152.996 Base-Backbone interact. energy: 0.369 local terms energy: -144.243756 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: -144.000 (S_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: 242 Temperature: 1.200000 Total energy: -685.246861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.246861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.646861 (E_RNA) where: Base-Base interactions energy: -396.938 where: short stacking energy: -155.905 Base-Backbone interact. energy: 1.329 local terms energy: -160.037688 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: -129.600 (S_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: 242 Temperature: 1.250000 Total energy: -603.881075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.881075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.281075 (E_RNA) where: Base-Base interactions energy: -353.194 where: short stacking energy: -127.070 Base-Backbone interact. energy: 0.045 local terms energy: -130.132467 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -595.365714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.365714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.165714 (E_RNA) where: Base-Base interactions energy: -346.089 where: short stacking energy: -141.628 Base-Backbone interact. energy: 0.393 local terms energy: -125.469824 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -497.284820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.284820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.684820 (E_RNA) where: Base-Base interactions energy: -279.054 where: short stacking energy: -118.329 Base-Backbone interact. energy: 2.709 local terms energy: -127.340203 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: -93.600 (S_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: 243 Temperature: 0.900000 Total energy: -801.900922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.900922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.900922 (E_RNA) where: Base-Base interactions energy: -470.396 where: short stacking energy: -167.760 Base-Backbone interact. energy: -1.350 local terms energy: -186.154590 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: -144.000 (S_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: 243 Temperature: 0.950000 Total energy: -782.596258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.596258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.596258 (E_RNA) where: Base-Base interactions energy: -462.560 where: short stacking energy: -173.761 Base-Backbone interact. energy: -0.827 local terms energy: -175.208856 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: -144.000 (S_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: 243 Temperature: 1.000000 Total energy: -753.693272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.693272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.093272 (E_RNA) where: Base-Base interactions energy: -435.713 where: short stacking energy: -165.663 Base-Backbone interact. energy: -2.411 local terms energy: -176.969804 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -764.703349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.703349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.303349 (E_RNA) where: Base-Base interactions energy: -459.416 where: short stacking energy: -169.837 Base-Backbone interact. energy: -1.109 local terms energy: -163.778320 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -740.272409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.272409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.272409 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -161.503 Base-Backbone interact. energy: -1.377 local terms energy: -167.824851 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: -144.000 (S_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: 243 Temperature: 1.150000 Total energy: -699.840849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.840849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.640849 (E_RNA) where: Base-Base interactions energy: -386.684 where: short stacking energy: -148.848 Base-Backbone interact. energy: -2.116 local terms energy: -168.840945 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: -142.200 (S_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: 243 Temperature: 1.200000 Total energy: -703.323417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.323417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.123417 (E_RNA) where: Base-Base interactions energy: -395.558 where: short stacking energy: -144.151 Base-Backbone interact. energy: -1.974 local terms energy: -163.591670 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: -142.200 (S_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: -622.485184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.485184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.285184 (E_RNA) where: Base-Base interactions energy: -340.300 where: short stacking energy: -137.614 Base-Backbone interact. energy: 0.039 local terms energy: -158.024473 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -573.475402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.475402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.875402 (E_RNA) where: Base-Base interactions energy: -313.839 where: short stacking energy: -126.003 Base-Backbone interact. energy: 1.453 local terms energy: -140.489528 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -505.274387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.274387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.074387 (E_RNA) where: Base-Base interactions energy: -275.309 where: short stacking energy: -107.098 Base-Backbone interact. energy: -1.997 local terms energy: -130.767974 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: -97.200 (S_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: 244 Temperature: 0.900000 Total energy: -796.795292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.795292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.795292 (E_RNA) where: Base-Base interactions energy: -462.641 where: short stacking energy: -167.490 Base-Backbone interact. energy: -1.156 local terms energy: -188.998161 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: -144.000 (S_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: 244 Temperature: 0.950000 Total energy: -781.562735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.562735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.362735 (E_RNA) where: Base-Base interactions energy: -469.930 where: short stacking energy: -172.202 Base-Backbone interact. energy: -1.815 local terms energy: -167.618425 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: -142.200 (S_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: 244 Temperature: 1.000000 Total energy: -771.185924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.185924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.785924 (E_RNA) where: Base-Base interactions energy: -446.476 where: short stacking energy: -174.834 Base-Backbone interact. energy: -1.189 local terms energy: -183.120666 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -727.651462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.651462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.251462 (E_RNA) where: Base-Base interactions energy: -414.373 where: short stacking energy: -150.867 Base-Backbone interact. energy: -0.967 local terms energy: -171.911475 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: -140.400 (S_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: 244 Temperature: 1.100000 Total energy: -710.241120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.241120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.041120 (E_RNA) where: Base-Base interactions energy: -406.753 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.453 local terms energy: -160.834530 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: -142.200 (S_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: 244 Temperature: 1.150000 Total energy: -703.431044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.431044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.031044 (E_RNA) where: Base-Base interactions energy: -398.501 where: short stacking energy: -158.347 Base-Backbone interact. energy: -2.362 local terms energy: -162.167799 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: -140.400 (S_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: 244 Temperature: 1.200000 Total energy: -708.631193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.631193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.031193 (E_RNA) where: Base-Base interactions energy: -405.450 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.432 local terms energy: -164.149795 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: -138.600 (S_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: -626.556823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.556823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.556823 (E_RNA) where: Base-Base interactions energy: -348.816 where: short stacking energy: -134.745 Base-Backbone interact. energy: 0.316 local terms energy: -152.056407 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: -126.000 (S_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: 244 Temperature: 1.300000 Total energy: -608.334016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.334016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.534016 (E_RNA) where: Base-Base interactions energy: -341.316 where: short stacking energy: -129.299 Base-Backbone interact. energy: 2.551 local terms energy: -141.769519 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: -127.800 (S_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: 244 Temperature: 1.350000 Total energy: -464.145087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.145087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.345087 (E_RNA) where: Base-Base interactions energy: -254.035 where: short stacking energy: -101.954 Base-Backbone interact. energy: -0.016 local terms energy: -118.294514 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -14.363 Dist. restrs. and SS energy: -91.800 (S_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: 245 Temperature: 0.900000 Total energy: -809.434345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.434345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.434345 (E_RNA) where: Base-Base interactions energy: -478.758 where: short stacking energy: -177.668 Base-Backbone interact. energy: -0.623 local terms energy: -186.053450 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -788.070874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.070874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.070874 (E_RNA) where: Base-Base interactions energy: -474.424 where: short stacking energy: -176.523 Base-Backbone interact. energy: -1.193 local terms energy: -168.453652 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: -144.000 (S_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: 245 Temperature: 1.000000 Total energy: -759.168465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.168465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.768465 (E_RNA) where: Base-Base interactions energy: -453.057 where: short stacking energy: -160.544 Base-Backbone interact. energy: -1.342 local terms energy: -164.369393 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -747.437940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.437940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.237940 (E_RNA) where: Base-Base interactions energy: -434.944 where: short stacking energy: -163.885 Base-Backbone interact. energy: -1.427 local terms energy: -168.866768 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -731.489614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.489614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.089614 (E_RNA) where: Base-Base interactions energy: -433.764 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.802 local terms energy: -156.523363 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: -140.400 (S_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: 245 Temperature: 1.150000 Total energy: -714.467801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.467801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.467801 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -161.065 Base-Backbone interact. energy: 0.608 local terms energy: -156.246385 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: -135.000 (S_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: 245 Temperature: 1.200000 Total energy: -689.292706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.292706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.292706 (E_RNA) where: Base-Base interactions energy: -390.348 where: short stacking energy: -154.636 Base-Backbone interact. energy: 1.266 local terms energy: -156.210791 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: -144.000 (S_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: 245 Temperature: 1.250000 Total energy: -617.128296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.128296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.728296 (E_RNA) where: Base-Base interactions energy: -353.465 where: short stacking energy: -137.802 Base-Backbone interact. energy: 1.422 local terms energy: -142.684800 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -616.809721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.809721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.209721 (E_RNA) where: Base-Base interactions energy: -354.335 where: short stacking energy: -139.126 Base-Backbone interact. energy: -0.589 local terms energy: -132.285628 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: -129.600 (S_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: 245 Temperature: 1.350000 Total energy: -479.662094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.662094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.662094 (E_RNA) where: Base-Base interactions energy: -265.192 where: short stacking energy: -100.847 Base-Backbone interact. energy: -0.716 local terms energy: -114.754354 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -18.421 Dist. restrs. and SS energy: -99.000 (S_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: 246 Temperature: 0.900000 Total energy: -782.816388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.816388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.616388 (E_RNA) where: Base-Base interactions energy: -467.475 where: short stacking energy: -175.544 Base-Backbone interact. energy: -2.978 local terms energy: -170.163667 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: -142.200 (S_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: 246 Temperature: 0.950000 Total energy: -781.480431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.480431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.480431 (E_RNA) where: Base-Base interactions energy: -455.626 where: short stacking energy: -167.119 Base-Backbone interact. energy: -2.252 local terms energy: -179.602804 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -748.933362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.933362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.333362 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -165.234 Base-Backbone interact. energy: 0.344 local terms energy: -174.351740 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -732.828456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.828456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.028456 (E_RNA) where: Base-Base interactions energy: -425.237 where: short stacking energy: -161.415 Base-Backbone interact. energy: 0.296 local terms energy: -171.087551 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: -136.800 (S_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: 246 Temperature: 1.100000 Total energy: -760.459567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.459567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.259567 (E_RNA) where: Base-Base interactions energy: -454.883 where: short stacking energy: -169.029 Base-Backbone interact. energy: -1.230 local terms energy: -162.146472 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: -142.200 (S_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: 246 Temperature: 1.150000 Total energy: -736.122955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.122955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.922955 (E_RNA) where: Base-Base interactions energy: -418.780 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.912 local terms energy: -174.231375 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -695.579036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.579036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.779036 (E_RNA) where: Base-Base interactions energy: -408.684 where: short stacking energy: -149.047 Base-Backbone interact. energy: 2.005 local terms energy: -152.099995 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: -136.800 (S_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: 246 Temperature: 1.250000 Total energy: -584.195233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.195233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.995233 (E_RNA) where: Base-Base interactions energy: -340.647 where: short stacking energy: -131.011 Base-Backbone interact. energy: 7.428 local terms energy: -126.776109 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -567.483891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.483891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.883891 (E_RNA) where: Base-Base interactions energy: -315.746 where: short stacking energy: -115.027 Base-Backbone interact. energy: -0.848 local terms energy: -139.290108 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -484.073150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.073150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.473150 (E_RNA) where: Base-Base interactions energy: -279.223 where: short stacking energy: -104.145 Base-Backbone interact. energy: -2.366 local terms energy: -108.883483 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: -93.600 (S_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: 247 Temperature: 0.900000 Total energy: -789.172355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.172355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.972355 (E_RNA) where: Base-Base interactions energy: -467.267 where: short stacking energy: -174.370 Base-Backbone interact. energy: -1.104 local terms energy: -178.601099 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: -142.200 (S_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: 247 Temperature: 0.950000 Total energy: -782.788092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.788092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.588092 (E_RNA) where: Base-Base interactions energy: -463.576 where: short stacking energy: -164.777 Base-Backbone interact. energy: -1.578 local terms energy: -175.434002 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -749.534250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.534250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.134250 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -178.959 Base-Backbone interact. energy: 0.210 local terms energy: -169.213057 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -732.260165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.260165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.260165 (E_RNA) where: Base-Base interactions energy: -420.255 where: short stacking energy: -155.888 Base-Backbone interact. energy: -2.012 local terms energy: -165.993866 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: -144.000 (S_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: 247 Temperature: 1.100000 Total energy: -749.748926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.748926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.148926 (E_RNA) where: Base-Base interactions energy: -443.348 where: short stacking energy: -162.144 Base-Backbone interact. energy: 1.974 local terms energy: -169.775508 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: -138.600 (S_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: 247 Temperature: 1.150000 Total energy: -713.470692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.470692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.670692 (E_RNA) where: Base-Base interactions energy: -409.579 where: short stacking energy: -146.994 Base-Backbone interact. energy: -0.905 local terms energy: -166.186518 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -679.382813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.382813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.182813 (E_RNA) where: Base-Base interactions energy: -382.466 where: short stacking energy: -145.017 Base-Backbone interact. energy: 0.299 local terms energy: -155.015270 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: -142.200 (S_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: 247 Temperature: 1.250000 Total energy: -607.975773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.975773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.175773 (E_RNA) where: Base-Base interactions energy: -350.049 where: short stacking energy: -138.280 Base-Backbone interact. energy: 4.330 local terms energy: -143.456424 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -569.424856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.424856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.424856 (E_RNA) where: Base-Base interactions energy: -323.503 where: short stacking energy: -118.444 Base-Backbone interact. energy: -0.456 local terms energy: -128.466148 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -471.488385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.488385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.088385 (E_RNA) where: Base-Base interactions energy: -277.287 where: short stacking energy: -102.621 Base-Backbone interact. energy: 1.132 local terms energy: -99.933861 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: -95.400 (S_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: 248 Temperature: 0.900000 Total energy: -797.392411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.392411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.392411 (E_RNA) where: Base-Base interactions energy: -476.346 where: short stacking energy: -177.464 Base-Backbone interact. energy: 0.259 local terms energy: -177.305873 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: -144.000 (S_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: 248 Temperature: 0.950000 Total energy: -782.143258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.143258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.143258 (E_RNA) where: Base-Base interactions energy: -465.417 where: short stacking energy: -176.247 Base-Backbone interact. energy: -0.824 local terms energy: -171.902468 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: -144.000 (S_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: 248 Temperature: 1.000000 Total energy: -737.621791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.621791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.421791 (E_RNA) where: Base-Base interactions energy: -426.976 where: short stacking energy: -168.481 Base-Backbone interact. energy: -1.628 local terms energy: -166.817647 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -729.088016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.088016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.288016 (E_RNA) where: Base-Base interactions energy: -427.225 where: short stacking energy: -168.294 Base-Backbone interact. energy: 0.542 local terms energy: -165.604936 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: -136.800 (S_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: 248 Temperature: 1.100000 Total energy: -734.073535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.073535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.073535 (E_RNA) where: Base-Base interactions energy: -420.913 where: short stacking energy: -167.101 Base-Backbone interact. energy: 2.894 local terms energy: -181.054580 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: -135.000 (S_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: 248 Temperature: 1.150000 Total energy: -726.741004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.741004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.741004 (E_RNA) where: Base-Base interactions energy: -425.811 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.551 local terms energy: -165.379150 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -684.678299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.678299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.278299 (E_RNA) where: Base-Base interactions energy: -402.538 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.405 local terms energy: -150.335298 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: -131.400 (S_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: -607.396219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.396219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.596219 (E_RNA) where: Base-Base interactions energy: -337.109 where: short stacking energy: -141.157 Base-Backbone interact. energy: 1.190 local terms energy: -152.676744 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: -118.800 (S_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: 248 Temperature: 1.300000 Total energy: -551.346812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.346812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.746812 (E_RNA) where: Base-Base interactions energy: -304.633 where: short stacking energy: -103.731 Base-Backbone interact. energy: -1.114 local terms energy: -133.999615 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -480.539351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.539351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.939351 (E_RNA) where: Base-Base interactions energy: -261.852 where: short stacking energy: -105.571 Base-Backbone interact. energy: -1.012 local terms energy: -124.076053 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: -93.600 (S_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: 249 Temperature: 0.900000 Total energy: -798.077902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.077902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.877902 (E_RNA) where: Base-Base interactions energy: -472.808 where: short stacking energy: -173.651 Base-Backbone interact. energy: -0.445 local terms energy: -182.624362 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: -142.200 (S_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: 249 Temperature: 0.950000 Total energy: -799.913666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.913666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.913666 (E_RNA) where: Base-Base interactions energy: -486.802 where: short stacking energy: -181.471 Base-Backbone interact. energy: 0.793 local terms energy: -169.905176 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: -144.000 (S_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: 249 Temperature: 1.000000 Total energy: -750.202990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.202990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.802990 (E_RNA) where: Base-Base interactions energy: -434.054 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.295 local terms energy: -175.454088 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: -140.400 (S_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: 249 Temperature: 1.050000 Total energy: -768.044524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.044524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.244524 (E_RNA) where: Base-Base interactions energy: -460.354 where: short stacking energy: -170.218 Base-Backbone interact. energy: -2.859 local terms energy: -168.031794 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -721.295303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.295303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.695303 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -158.564 Base-Backbone interact. energy: -1.881 local terms energy: -167.158697 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: -129.600 (S_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: 249 Temperature: 1.150000 Total energy: -704.954384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.954384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.954384 (E_RNA) where: Base-Base interactions energy: -411.159 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.130 local terms energy: -158.665526 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: -135.000 (S_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: 249 Temperature: 1.200000 Total energy: -691.277912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.277912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.277912 (E_RNA) where: Base-Base interactions energy: -389.566 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.378 local terms energy: -166.334053 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: -135.000 (S_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: 249 Temperature: 1.250000 Total energy: -612.443176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.443176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.643176 (E_RNA) where: Base-Base interactions energy: -333.783 where: short stacking energy: -125.952 Base-Backbone interact. energy: -1.876 local terms energy: -157.983321 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -610.362439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.362439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.962439 (E_RNA) where: Base-Base interactions energy: -339.681 where: short stacking energy: -127.248 Base-Backbone interact. energy: 0.260 local terms energy: -148.540954 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -511.289890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.289890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.289890 (E_RNA) where: Base-Base interactions energy: -281.039 where: short stacking energy: -110.331 Base-Backbone interact. energy: -2.202 local terms energy: -129.049240 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: -99.000 (S_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: 250 Temperature: 0.900000 Total energy: -817.383294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.383294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.183294 (E_RNA) where: Base-Base interactions energy: -489.167 where: short stacking energy: -188.011 Base-Backbone interact. energy: -1.093 local terms energy: -184.922870 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: -142.200 (S_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: 250 Temperature: 0.950000 Total energy: -776.651620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.651620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.651620 (E_RNA) where: Base-Base interactions energy: -461.643 where: short stacking energy: -162.725 Base-Backbone interact. energy: -2.818 local terms energy: -168.191319 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: -144.000 (S_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: 250 Temperature: 1.000000 Total energy: -789.746043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.746043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.346043 (E_RNA) where: Base-Base interactions energy: -464.157 where: short stacking energy: -175.717 Base-Backbone interact. energy: -1.334 local terms energy: -183.854986 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -745.828843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.828843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.828843 (E_RNA) where: Base-Base interactions energy: -422.738 where: short stacking energy: -170.040 Base-Backbone interact. energy: -1.619 local terms energy: -177.472272 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: -144.000 (S_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: 250 Temperature: 1.100000 Total energy: -713.002610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.002610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.002610 (E_RNA) where: Base-Base interactions energy: -408.884 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.359 local terms energy: -168.760036 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -703.813631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.813631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.013631 (E_RNA) where: Base-Base interactions energy: -406.833 where: short stacking energy: -161.254 Base-Backbone interact. energy: -0.925 local terms energy: -159.255360 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: -136.800 (S_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: 250 Temperature: 1.200000 Total energy: -683.026084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.026084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.226084 (E_RNA) where: Base-Base interactions energy: -378.994 where: short stacking energy: -140.995 Base-Backbone interact. energy: 4.200 local terms energy: -171.432013 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: -136.800 (S_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: 250 Temperature: 1.250000 Total energy: -598.904087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.904087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.504087 (E_RNA) where: Base-Base interactions energy: -334.981 where: short stacking energy: -124.338 Base-Backbone interact. energy: -0.639 local terms energy: -140.883812 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -600.389167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.389167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.589167 (E_RNA) where: Base-Base interactions energy: -338.777 where: short stacking energy: -135.713 Base-Backbone interact. energy: -0.546 local terms energy: -133.265878 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: -127.800 (S_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: 250 Temperature: 1.350000 Total energy: -502.795578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.795578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.395578 (E_RNA) where: Base-Base interactions energy: -286.627 where: short stacking energy: -114.460 Base-Backbone interact. energy: 1.941 local terms energy: -122.709266 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: -95.400 (S_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: 251 Temperature: 0.900000 Total energy: -806.564924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.564924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.564924 (E_RNA) where: Base-Base interactions energy: -478.076 where: short stacking energy: -181.963 Base-Backbone interact. energy: -2.038 local terms energy: -182.451211 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: -144.000 (S_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: 251 Temperature: 0.950000 Total energy: -787.405446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.405446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.205446 (E_RNA) where: Base-Base interactions energy: -457.800 where: short stacking energy: -171.169 Base-Backbone interact. energy: 2.099 local terms energy: -189.504437 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: -142.200 (S_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: 251 Temperature: 1.000000 Total energy: -766.507859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.507859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.307859 (E_RNA) where: Base-Base interactions energy: -454.045 where: short stacking energy: -162.992 Base-Backbone interact. energy: -2.535 local terms energy: -167.727712 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: -142.200 (S_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: 251 Temperature: 1.050000 Total energy: -735.465960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.465960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.265960 (E_RNA) where: Base-Base interactions energy: -420.832 where: short stacking energy: -166.800 Base-Backbone interact. energy: -1.398 local terms energy: -171.035120 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -721.537836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.537836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.737836 (E_RNA) where: Base-Base interactions energy: -413.190 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.590 local terms energy: -170.958289 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -703.774501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.774501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.174501 (E_RNA) where: Base-Base interactions energy: -412.901 where: short stacking energy: -155.130 Base-Backbone interact. energy: 0.313 local terms energy: -152.585848 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: -138.600 (S_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: 251 Temperature: 1.200000 Total energy: -678.871943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.871943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.271943 (E_RNA) where: Base-Base interactions energy: -400.777 where: short stacking energy: -145.410 Base-Backbone interact. energy: -0.180 local terms energy: -148.314699 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -573.861014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.861014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.861014 (E_RNA) where: Base-Base interactions energy: -321.598 where: short stacking energy: -127.755 Base-Backbone interact. energy: -0.398 local terms energy: -134.865401 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. 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: -576.781458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.781458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.581458 (E_RNA) where: Base-Base interactions energy: -321.515 where: short stacking energy: -122.321 Base-Backbone interact. energy: -0.617 local terms energy: -139.450242 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: -115.200 (S_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: 251 Temperature: 1.350000 Total energy: -490.630763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.630763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.830763 (E_RNA) where: Base-Base interactions energy: -280.809 where: short stacking energy: -96.017 Base-Backbone interact. energy: -1.621 local terms energy: -116.401132 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -18.031 Dist. restrs. and SS energy: -91.800 (S_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: 252 Temperature: 0.900000 Total energy: -799.403255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.403255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.203255 (E_RNA) where: Base-Base interactions energy: -481.775 where: short stacking energy: -179.415 Base-Backbone interact. energy: -0.431 local terms energy: -174.996876 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: -142.200 (S_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: 252 Temperature: 0.950000 Total energy: -794.778173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.778173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.578173 (E_RNA) where: Base-Base interactions energy: -471.183 where: short stacking energy: -178.081 Base-Backbone interact. energy: -2.162 local terms energy: -179.233677 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: -142.200 (S_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: 252 Temperature: 1.000000 Total energy: -779.245468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.245468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.045468 (E_RNA) where: Base-Base interactions energy: -451.956 where: short stacking energy: -177.728 Base-Backbone interact. energy: -0.674 local terms energy: -184.415362 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: -142.200 (S_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: 252 Temperature: 1.050000 Total energy: -737.849046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.849046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.449046 (E_RNA) where: Base-Base interactions energy: -416.298 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.919 local terms energy: -180.231830 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -730.053395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.053395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.053395 (E_RNA) where: Base-Base interactions energy: -427.554 where: short stacking energy: -180.458 Base-Backbone interact. energy: -0.601 local terms energy: -166.897864 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -702.111428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.111428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.911428 (E_RNA) where: Base-Base interactions energy: -407.241 where: short stacking energy: -151.638 Base-Backbone interact. energy: 1.409 local terms energy: -154.079551 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: -142.200 (S_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: 252 Temperature: 1.200000 Total energy: -658.017956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.017956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.017956 (E_RNA) where: Base-Base interactions energy: -381.002 where: short stacking energy: -131.096 Base-Backbone interact. energy: -0.476 local terms energy: -141.540443 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: -135.000 (S_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: 252 Temperature: 1.250000 Total energy: -564.757382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.757382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.157382 (E_RNA) where: Base-Base interactions energy: -312.719 where: short stacking energy: -109.619 Base-Backbone interact. energy: -0.374 local terms energy: -140.064672 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -568.633749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.633749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.833749 (E_RNA) where: Base-Base interactions energy: -317.787 where: short stacking energy: -123.383 Base-Backbone interact. energy: -1.795 local terms energy: -139.251705 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: -109.800 (S_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: 252 Temperature: 1.350000 Total energy: -476.758620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.758620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.958620 (E_RNA) where: Base-Base interactions energy: -257.388 where: short stacking energy: -98.260 Base-Backbone interact. energy: 1.744 local terms energy: -129.314405 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -13.468 Dist. restrs. and SS energy: -91.800 (S_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: 253 Temperature: 0.900000 Total energy: -802.366957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.366957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.166957 (E_RNA) where: Base-Base interactions energy: -476.006 where: short stacking energy: -184.844 Base-Backbone interact. energy: 1.798 local terms energy: -185.958780 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: -142.200 (S_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: 253 Temperature: 0.950000 Total energy: -805.832551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.832551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.632551 (E_RNA) where: Base-Base interactions energy: -489.250 where: short stacking energy: -185.135 Base-Backbone interact. energy: 0.597 local terms energy: -174.980248 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: -142.200 (S_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: 253 Temperature: 1.000000 Total energy: -760.005916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.005916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.005916 (E_RNA) where: Base-Base interactions energy: -436.662 where: short stacking energy: -179.841 Base-Backbone interact. energy: -0.774 local terms energy: -178.570194 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -738.362518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.362518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.362518 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.734 local terms energy: -170.898326 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: -135.000 (S_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: 253 Temperature: 1.100000 Total energy: -740.534468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.534468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.134468 (E_RNA) where: Base-Base interactions energy: -423.312 where: short stacking energy: -160.836 Base-Backbone interact. energy: 1.431 local terms energy: -178.252922 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: -140.400 (S_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: 253 Temperature: 1.150000 Total energy: -693.660382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.660382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.860382 (E_RNA) where: Base-Base interactions energy: -402.374 where: short stacking energy: -142.975 Base-Backbone interact. energy: -0.004 local terms energy: -154.483207 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -679.221195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.221195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.421195 (E_RNA) where: Base-Base interactions energy: -380.486 where: short stacking energy: -151.068 Base-Backbone interact. energy: -0.297 local terms energy: -161.638332 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: -136.800 (S_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: -592.165986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.165986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.765986 (E_RNA) where: Base-Base interactions energy: -332.084 where: short stacking energy: -130.060 Base-Backbone interact. energy: -1.847 local terms energy: -144.835264 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: -113.400 (S_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: 253 Temperature: 1.300000 Total energy: -555.313736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.313736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.113736 (E_RNA) where: Base-Base interactions energy: -310.736 where: short stacking energy: -118.626 Base-Backbone interact. energy: 0.189 local terms energy: -129.566256 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: -115.200 (S_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: 253 Temperature: 1.350000 Total energy: -498.576408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.576408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.376408 (E_RNA) where: Base-Base interactions energy: -285.842 where: short stacking energy: -110.187 Base-Backbone interact. energy: -1.455 local terms energy: -114.078738 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: -97.200 (S_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: 254 Temperature: 0.900000 Total energy: -798.350481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.350481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.350481 (E_RNA) where: Base-Base interactions energy: -480.469 where: short stacking energy: -175.562 Base-Backbone interact. energy: -1.392 local terms energy: -172.490027 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -790.896997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.896997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.496997 (E_RNA) where: Base-Base interactions energy: -471.307 where: short stacking energy: -172.448 Base-Backbone interact. energy: 0.250 local terms energy: -179.440158 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: -140.400 (S_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: 254 Temperature: 1.000000 Total energy: -765.056199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.056199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.056199 (E_RNA) where: Base-Base interactions energy: -446.578 where: short stacking energy: -166.817 Base-Backbone interact. energy: 0.504 local terms energy: -174.982313 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -729.167394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.167394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.567394 (E_RNA) where: Base-Base interactions energy: -416.548 where: short stacking energy: -160.941 Base-Backbone interact. energy: 0.452 local terms energy: -174.471999 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: -138.600 (S_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: 254 Temperature: 1.100000 Total energy: -705.944168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.944168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.544168 (E_RNA) where: Base-Base interactions energy: -393.792 where: short stacking energy: -159.019 Base-Backbone interact. energy: -1.504 local terms energy: -170.248290 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: -140.400 (S_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: 254 Temperature: 1.150000 Total energy: -692.696974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.696974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.896974 (E_RNA) where: Base-Base interactions energy: -397.098 where: short stacking energy: -152.086 Base-Backbone interact. energy: -1.016 local terms energy: -157.782279 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -693.206617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.206617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.406617 (E_RNA) where: Base-Base interactions energy: -404.642 where: short stacking energy: -166.907 Base-Backbone interact. energy: -1.466 local terms energy: -150.298775 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: -136.800 (S_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: -617.084503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.084503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.684503 (E_RNA) where: Base-Base interactions energy: -348.184 where: short stacking energy: -147.436 Base-Backbone interact. energy: 1.265 local terms energy: -147.765107 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: -122.400 (S_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: 254 Temperature: 1.300000 Total energy: -576.776327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.776327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.176327 (E_RNA) where: Base-Base interactions energy: -327.630 where: short stacking energy: -137.642 Base-Backbone interact. energy: 2.040 local terms energy: -139.586766 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -505.778526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.778526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.178526 (E_RNA) where: Base-Base interactions energy: -280.007 where: short stacking energy: -114.325 Base-Backbone interact. energy: -0.517 local terms energy: -122.654824 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: -102.600 (S_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: 255 Temperature: 0.900000 Total energy: -800.099918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.099918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.699918 (E_RNA) where: Base-Base interactions energy: -479.683 where: short stacking energy: -175.555 Base-Backbone interact. energy: -0.830 local terms energy: -179.186286 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: -140.400 (S_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: 255 Temperature: 0.950000 Total energy: -788.047733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.047733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.047733 (E_RNA) where: Base-Base interactions energy: -454.146 where: short stacking energy: -171.967 Base-Backbone interact. energy: -1.434 local terms energy: -188.467099 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -773.075670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.075670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.475670 (E_RNA) where: Base-Base interactions energy: -451.096 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.818 local terms energy: -182.562141 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -750.952622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.952622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.352622 (E_RNA) where: Base-Base interactions energy: -417.020 where: short stacking energy: -161.452 Base-Backbone interact. energy: -1.904 local terms energy: -193.428252 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: -138.600 (S_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: 255 Temperature: 1.100000 Total energy: -700.903412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.903412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.703412 (E_RNA) where: Base-Base interactions energy: -399.671 where: short stacking energy: -163.647 Base-Backbone interact. energy: 0.854 local terms energy: -159.887243 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -704.162870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.162870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.162870 (E_RNA) where: Base-Base interactions energy: -405.607 where: short stacking energy: -162.889 Base-Backbone interact. energy: 0.608 local terms energy: -164.163943 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: -135.000 (S_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: 255 Temperature: 1.200000 Total energy: -700.546925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.546925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.146925 (E_RNA) where: Base-Base interactions energy: -399.340 where: short stacking energy: -149.569 Base-Backbone interact. energy: 1.354 local terms energy: -162.161384 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: -140.400 (S_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: 255 Temperature: 1.250000 Total energy: -607.566797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.566797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.766797 (E_RNA) where: Base-Base interactions energy: -352.448 where: short stacking energy: -127.333 Base-Backbone interact. energy: 5.680 local terms energy: -141.998513 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -593.895167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.895167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.495167 (E_RNA) where: Base-Base interactions energy: -343.488 where: short stacking energy: -133.649 Base-Backbone interact. energy: -0.421 local terms energy: -127.585451 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -530.290104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.290104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.890104 (E_RNA) where: Base-Base interactions energy: -304.513 where: short stacking energy: -118.356 Base-Backbone interact. energy: -0.246 local terms energy: -121.131218 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: -104.400 (S_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: 256 Temperature: 0.900000 Total energy: -780.967304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.967304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.967304 (E_RNA) where: Base-Base interactions energy: -456.230 where: short stacking energy: -169.273 Base-Backbone interact. energy: -1.018 local terms energy: -179.719246 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: -144.000 (S_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: 256 Temperature: 0.950000 Total energy: -790.516399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.516399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.516399 (E_RNA) where: Base-Base interactions energy: -463.531 where: short stacking energy: -177.270 Base-Backbone interact. energy: -1.748 local terms energy: -181.237858 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -756.409080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.409080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.409080 (E_RNA) where: Base-Base interactions energy: -451.628 where: short stacking energy: -181.009 Base-Backbone interact. energy: 0.741 local terms energy: -170.522020 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -750.843263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.843263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.443263 (E_RNA) where: Base-Base interactions energy: -433.953 where: short stacking energy: -169.973 Base-Backbone interact. energy: -3.102 local terms energy: -182.388100 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: -131.400 (S_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: 256 Temperature: 1.100000 Total energy: -696.251177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.251177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.251177 (E_RNA) where: Base-Base interactions energy: -379.764 where: short stacking energy: -143.172 Base-Backbone interact. energy: -1.152 local terms energy: -171.335046 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -710.724314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.724314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.924314 (E_RNA) where: Base-Base interactions energy: -415.904 where: short stacking energy: -157.836 Base-Backbone interact. energy: 4.339 local terms energy: -162.359242 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: -136.800 (S_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: 256 Temperature: 1.200000 Total energy: -703.108993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.108993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.908993 (E_RNA) where: Base-Base interactions energy: -412.414 where: short stacking energy: -155.217 Base-Backbone interact. energy: -1.085 local terms energy: -147.409390 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -609.237801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.237801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.637801 (E_RNA) where: Base-Base interactions energy: -349.166 where: short stacking energy: -119.432 Base-Backbone interact. energy: 0.182 local terms energy: -139.654039 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. 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: -591.123683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.123683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.523683 (E_RNA) where: Base-Base interactions energy: -327.857 where: short stacking energy: -128.595 Base-Backbone interact. energy: 3.842 local terms energy: -146.509543 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: -120.600 (S_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: 256 Temperature: 1.350000 Total energy: -535.533906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.533906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.733906 (E_RNA) where: Base-Base interactions energy: -287.281 where: short stacking energy: -126.237 Base-Backbone interact. energy: 0.169 local terms energy: -147.622486 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: -100.800 (S_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: 257 Temperature: 0.900000 Total energy: -793.485951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.485951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.485951 (E_RNA) where: Base-Base interactions energy: -475.340 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.360 local terms energy: -173.785854 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: -144.000 (S_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: 257 Temperature: 0.950000 Total energy: -781.293446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.293446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.093446 (E_RNA) where: Base-Base interactions energy: -468.103 where: short stacking energy: -182.817 Base-Backbone interact. energy: 1.515 local terms energy: -172.504801 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -741.792218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.792218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.992218 (E_RNA) where: Base-Base interactions energy: -428.647 where: short stacking energy: -163.374 Base-Backbone interact. energy: -1.049 local terms energy: -175.296521 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: -136.800 (S_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: 257 Temperature: 1.050000 Total energy: -737.846141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.846141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.646141 (E_RNA) where: Base-Base interactions energy: -425.388 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.570 local terms energy: -169.688519 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -721.931225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.931225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.731225 (E_RNA) where: Base-Base interactions energy: -415.723 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.089 local terms energy: -163.919400 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -690.791125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.791125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.791125 (E_RNA) where: Base-Base interactions energy: -389.015 where: short stacking energy: -150.049 Base-Backbone interact. energy: 2.290 local terms energy: -160.066356 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: -144.000 (S_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: 257 Temperature: 1.200000 Total energy: -692.909912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.909912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.909912 (E_RNA) where: Base-Base interactions energy: -389.484 where: short stacking energy: -154.037 Base-Backbone interact. energy: 1.918 local terms energy: -170.344456 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: -135.000 (S_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: 257 Temperature: 1.250000 Total energy: -632.276535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.276535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.676535 (E_RNA) where: Base-Base interactions energy: -337.771 where: short stacking energy: -148.966 Base-Backbone interact. energy: 1.174 local terms energy: -175.079367 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -587.720259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.720259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.320259 (E_RNA) where: Base-Base interactions energy: -328.561 where: short stacking energy: -128.850 Base-Backbone interact. energy: -0.937 local terms energy: -135.822328 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: -122.400 (S_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: 257 Temperature: 1.350000 Total energy: -556.604598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.604598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.404598 (E_RNA) where: Base-Base interactions energy: -312.003 where: short stacking energy: -141.797 Base-Backbone interact. energy: -0.876 local terms energy: -137.525498 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -31.057 Dist. restrs. and SS energy: -106.200 (S_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: 258 Temperature: 0.900000 Total energy: -806.880266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.880266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.680266 (E_RNA) where: Base-Base interactions energy: -477.070 where: short stacking energy: -183.474 Base-Backbone interact. energy: -1.061 local terms energy: -186.548915 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: -142.200 (S_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: 258 Temperature: 0.950000 Total energy: -788.752731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.752731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.552731 (E_RNA) where: Base-Base interactions energy: -470.415 where: short stacking energy: -173.741 Base-Backbone interact. energy: -0.640 local terms energy: -175.497856 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -730.112396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.112396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.912396 (E_RNA) where: Base-Base interactions energy: -424.486 where: short stacking energy: -170.361 Base-Backbone interact. energy: -1.942 local terms energy: -170.484122 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: -133.200 (S_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: 258 Temperature: 1.050000 Total energy: -721.080862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.080862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.080862 (E_RNA) where: Base-Base interactions energy: -407.857 where: short stacking energy: -165.915 Base-Backbone interact. energy: -1.774 local terms energy: -167.449886 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -698.906148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.906148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.906148 (E_RNA) where: Base-Base interactions energy: -405.610 where: short stacking energy: -154.825 Base-Backbone interact. energy: -0.560 local terms energy: -148.735416 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: -144.000 (S_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: 258 Temperature: 1.150000 Total energy: -711.652702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.652702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.052702 (E_RNA) where: Base-Base interactions energy: -415.113 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.890 local terms energy: -157.049554 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: -138.600 (S_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: 258 Temperature: 1.200000 Total energy: -675.231292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.231292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.631292 (E_RNA) where: Base-Base interactions energy: -386.830 where: short stacking energy: -136.076 Base-Backbone interact. energy: -1.079 local terms energy: -157.722717 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: -129.600 (S_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: 258 Temperature: 1.250000 Total energy: -627.775109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.775109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.375109 (E_RNA) where: Base-Base interactions energy: -364.332 where: short stacking energy: -153.081 Base-Backbone interact. energy: -0.820 local terms energy: -140.222957 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: -122.400 (S_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: 258 Temperature: 1.300000 Total energy: -585.380267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.380267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.580267 (E_RNA) where: Base-Base interactions energy: -315.487 where: short stacking energy: -122.661 Base-Backbone interact. energy: -0.833 local terms energy: -150.260673 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: -118.800 (S_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: 258 Temperature: 1.350000 Total energy: -519.341113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.341113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.941113 (E_RNA) where: Base-Base interactions energy: -293.202 where: short stacking energy: -122.127 Base-Backbone interact. energy: -0.569 local terms energy: -121.170539 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -17.409 Dist. restrs. and SS energy: -104.400 (S_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: 259 Temperature: 0.900000 Total energy: -804.640893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.640893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.640893 (E_RNA) where: Base-Base interactions energy: -477.386 where: short stacking energy: -175.344 Base-Backbone interact. energy: -0.955 local terms energy: -182.299760 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: -144.000 (S_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: 259 Temperature: 0.950000 Total energy: -802.217949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.217949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.217949 (E_RNA) where: Base-Base interactions energy: -473.714 where: short stacking energy: -178.217 Base-Backbone interact. energy: -2.087 local terms energy: -182.417323 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -770.256016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.256016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.256016 (E_RNA) where: Base-Base interactions energy: -456.779 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.992 local terms energy: -168.484702 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: -144.000 (S_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: 259 Temperature: 1.050000 Total energy: -738.887344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.887344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.887344 (E_RNA) where: Base-Base interactions energy: -434.185 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.691 local terms energy: -160.011559 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -700.995774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.995774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.595774 (E_RNA) where: Base-Base interactions energy: -404.607 where: short stacking energy: -159.938 Base-Backbone interact. energy: 1.839 local terms energy: -157.827724 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: -140.400 (S_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: 259 Temperature: 1.150000 Total energy: -709.023069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.023069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.423069 (E_RNA) where: Base-Base interactions energy: -416.352 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.763 local terms energy: -153.308497 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: -138.600 (S_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: 259 Temperature: 1.200000 Total energy: -677.191701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.191701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.991701 (E_RNA) where: Base-Base interactions energy: -379.296 where: short stacking energy: -134.056 Base-Backbone interact. energy: -0.724 local terms energy: -154.971590 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: -142.200 (S_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: 259 Temperature: 1.250000 Total energy: -571.850278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.850278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.450278 (E_RNA) where: Base-Base interactions energy: -321.606 where: short stacking energy: -121.173 Base-Backbone interact. energy: -0.106 local terms energy: -136.738408 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -587.605632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.605632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.405632 (E_RNA) where: Base-Base interactions energy: -317.402 where: short stacking energy: -127.702 Base-Backbone interact. energy: -1.552 local terms energy: -153.451372 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: -115.200 (S_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: 259 Temperature: 1.350000 Total energy: -478.063396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.063396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.263396 (E_RNA) where: Base-Base interactions energy: -263.263 where: short stacking energy: -106.353 Base-Backbone interact. energy: -0.573 local terms energy: -122.426788 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -19.723 Dist. restrs. and SS energy: -91.800 (S_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: 260 Temperature: 0.900000 Total energy: -804.739321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.739321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.539321 (E_RNA) where: Base-Base interactions energy: -486.785 where: short stacking energy: -188.990 Base-Backbone interact. energy: 0.729 local terms energy: -176.483371 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: -142.200 (S_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: 260 Temperature: 0.950000 Total energy: -803.121624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.121624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.121624 (E_RNA) where: Base-Base interactions energy: -476.730 where: short stacking energy: -173.715 Base-Backbone interact. energy: -1.588 local terms energy: -180.804209 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: -144.000 (S_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: 260 Temperature: 1.000000 Total energy: -760.308967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.308967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.908967 (E_RNA) where: Base-Base interactions energy: -438.642 where: short stacking energy: -155.333 Base-Backbone interact. energy: -1.410 local terms energy: -179.857542 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -750.217487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.217487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.017487 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -155.648 Base-Backbone interact. energy: -0.703 local terms energy: -169.285813 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -718.951876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.951876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.751876 (E_RNA) where: Base-Base interactions energy: -412.595 where: short stacking energy: -165.325 Base-Backbone interact. energy: 1.917 local terms energy: -166.074177 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -688.501007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.501007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.101007 (E_RNA) where: Base-Base interactions energy: -402.068 where: short stacking energy: -152.401 Base-Backbone interact. energy: -0.929 local terms energy: -154.103501 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: -131.400 (S_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: 260 Temperature: 1.200000 Total energy: -677.181762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.181762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.581762 (E_RNA) where: Base-Base interactions energy: -398.804 where: short stacking energy: -149.887 Base-Backbone interact. energy: -2.670 local terms energy: -137.107495 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: -138.600 (S_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: 260 Temperature: 1.250000 Total energy: -589.029427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.029427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.029427 (E_RNA) where: Base-Base interactions energy: -330.584 where: short stacking energy: -130.401 Base-Backbone interact. energy: -0.530 local terms energy: -140.915788 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. 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: -553.217098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.217098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.817098 (E_RNA) where: Base-Base interactions energy: -307.210 where: short stacking energy: -110.971 Base-Backbone interact. energy: 0.850 local terms energy: -133.457524 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: -113.400 (S_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: 260 Temperature: 1.350000 Total energy: -492.192156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.192156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.792156 (E_RNA) where: Base-Base interactions energy: -270.413 where: short stacking energy: -111.799 Base-Backbone interact. energy: -1.653 local terms energy: -124.726261 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: -95.400 (S_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: 261 Temperature: 0.900000 Total energy: -807.924360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.924360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.924360 (E_RNA) where: Base-Base interactions energy: -481.228 where: short stacking energy: -178.872 Base-Backbone interact. energy: -0.215 local terms energy: -182.482139 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -786.279127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.279127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.279127 (E_RNA) where: Base-Base interactions energy: -452.993 where: short stacking energy: -167.041 Base-Backbone interact. energy: -2.313 local terms energy: -186.974023 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: -144.000 (S_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: 261 Temperature: 1.000000 Total energy: -791.281828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.281828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.081828 (E_RNA) where: Base-Base interactions energy: -476.292 where: short stacking energy: -173.438 Base-Backbone interact. energy: -0.284 local terms energy: -172.506319 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -733.538144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.538144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.338144 (E_RNA) where: Base-Base interactions energy: -416.953 where: short stacking energy: -158.846 Base-Backbone interact. energy: -1.964 local terms energy: -172.421010 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: -142.200 (S_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: 261 Temperature: 1.100000 Total energy: -733.051709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.051709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.251709 (E_RNA) where: Base-Base interactions energy: -427.557 where: short stacking energy: -158.970 Base-Backbone interact. energy: -1.475 local terms energy: -167.219144 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: -136.800 (S_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: 261 Temperature: 1.150000 Total energy: -688.539356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.539356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.939356 (E_RNA) where: Base-Base interactions energy: -395.112 where: short stacking energy: -159.342 Base-Backbone interact. energy: -1.186 local terms energy: -162.640582 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -683.946725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.946725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.346725 (E_RNA) where: Base-Base interactions energy: -380.178 where: short stacking energy: -138.380 Base-Backbone interact. energy: -0.039 local terms energy: -174.129304 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -583.838602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.838602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.238602 (E_RNA) where: Base-Base interactions energy: -321.202 where: short stacking energy: -121.093 Base-Backbone interact. energy: 3.360 local terms energy: -154.395915 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -579.439386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.439386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.839386 (E_RNA) where: Base-Base interactions energy: -315.640 where: short stacking energy: -124.771 Base-Backbone interact. energy: -0.224 local terms energy: -142.974655 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: -120.600 (S_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: 261 Temperature: 1.350000 Total energy: -503.877718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.877718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.277718 (E_RNA) where: Base-Base interactions energy: -285.424 where: short stacking energy: -116.061 Base-Backbone interact. energy: -1.771 local terms energy: -123.083089 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: -93.600 (S_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: 262 Temperature: 0.900000 Total energy: -783.524853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.524853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.524853 (E_RNA) where: Base-Base interactions energy: -461.130 where: short stacking energy: -170.465 Base-Backbone interact. energy: -1.208 local terms energy: -177.186896 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -788.767301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.767301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.567301 (E_RNA) where: Base-Base interactions energy: -461.367 where: short stacking energy: -172.019 Base-Backbone interact. energy: -0.292 local terms energy: -184.908534 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: -142.200 (S_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: 262 Temperature: 1.000000 Total energy: -798.506982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.506982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.106982 (E_RNA) where: Base-Base interactions energy: -485.559 where: short stacking energy: -180.029 Base-Backbone interact. energy: -0.941 local terms energy: -171.607008 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -737.340673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.340673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.940673 (E_RNA) where: Base-Base interactions energy: -427.258 where: short stacking energy: -167.437 Base-Backbone interact. energy: -1.054 local terms energy: -168.628828 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: -140.400 (S_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: 262 Temperature: 1.100000 Total energy: -716.839913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.839913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.039913 (E_RNA) where: Base-Base interactions energy: -431.348 where: short stacking energy: -160.048 Base-Backbone interact. energy: 0.379 local terms energy: -149.070984 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: -136.800 (S_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: 262 Temperature: 1.150000 Total energy: -708.445423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.445423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.845423 (E_RNA) where: Base-Base interactions energy: -400.530 where: short stacking energy: -159.250 Base-Backbone interact. energy: -1.159 local terms energy: -168.155891 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -683.012850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.012850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.012850 (E_RNA) where: Base-Base interactions energy: -386.429 where: short stacking energy: -163.942 Base-Backbone interact. energy: -1.865 local terms energy: -159.719518 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: -135.000 (S_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: 262 Temperature: 1.250000 Total energy: -592.035610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.035610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.835610 (E_RNA) where: Base-Base interactions energy: -335.683 where: short stacking energy: -134.386 Base-Backbone interact. energy: -0.329 local terms energy: -140.823620 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -26.466 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -587.178705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.178705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.578705 (E_RNA) where: Base-Base interactions energy: -316.764 where: short stacking energy: -114.277 Base-Backbone interact. energy: -0.455 local terms energy: -149.359844 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -30.116 Dist. restrs. and SS energy: -120.600 (S_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: 262 Temperature: 1.350000 Total energy: -515.504190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.504190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.704190 (E_RNA) where: Base-Base interactions energy: -282.359 where: short stacking energy: -119.396 Base-Backbone interact. energy: 1.981 local terms energy: -134.326201 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: -100.800 (S_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: 263 Temperature: 0.900000 Total energy: -799.153666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.153666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.153666 (E_RNA) where: Base-Base interactions energy: -468.814 where: short stacking energy: -179.249 Base-Backbone interact. energy: 0.629 local terms energy: -186.969019 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: -144.000 (S_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: 263 Temperature: 0.950000 Total energy: -790.896344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.896344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.496344 (E_RNA) where: Base-Base interactions energy: -475.611 where: short stacking energy: -176.642 Base-Backbone interact. energy: -0.981 local terms energy: -173.904120 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: -140.400 (S_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: 263 Temperature: 1.000000 Total energy: -775.717008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.717008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.717008 (E_RNA) where: Base-Base interactions energy: -458.864 where: short stacking energy: -174.114 Base-Backbone interact. energy: -1.717 local terms energy: -171.135867 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -741.002088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.002088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.402088 (E_RNA) where: Base-Base interactions energy: -440.343 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.888 local terms energy: -161.170531 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -721.652010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.652010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.452010 (E_RNA) where: Base-Base interactions energy: -412.515 where: short stacking energy: -159.723 Base-Backbone interact. energy: -2.815 local terms energy: -164.121672 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -689.495140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.495140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.895140 (E_RNA) where: Base-Base interactions energy: -389.948 where: short stacking energy: -155.200 Base-Backbone interact. energy: -1.787 local terms energy: -159.160143 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: -138.600 (S_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: 263 Temperature: 1.200000 Total energy: -674.593025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.593025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.193025 (E_RNA) where: Base-Base interactions energy: -377.293 where: short stacking energy: -141.236 Base-Backbone interact. energy: 0.012 local terms energy: -156.911976 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: -140.400 (S_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: -603.169417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.169417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.369417 (E_RNA) where: Base-Base interactions energy: -348.436 where: short stacking energy: -142.403 Base-Backbone interact. energy: -0.466 local terms energy: -135.467634 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: -118.800 (S_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: 263 Temperature: 1.300000 Total energy: -544.143987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.143987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.543987 (E_RNA) where: Base-Base interactions energy: -308.613 where: short stacking energy: -133.729 Base-Backbone interact. energy: 0.301 local terms energy: -133.232250 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: -102.600 (S_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: 263 Temperature: 1.350000 Total energy: -490.871559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.871559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.671559 (E_RNA) where: Base-Base interactions energy: -276.306 where: short stacking energy: -103.274 Base-Backbone interact. energy: 3.541 local terms energy: -129.906169 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -11.998 Dist. restrs. and SS energy: -88.200 (S_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: 264 Temperature: 0.900000 Total energy: -805.381936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.381936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.381936 (E_RNA) where: Base-Base interactions energy: -481.615 where: short stacking energy: -186.653 Base-Backbone interact. energy: -1.861 local terms energy: -177.906181 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: -144.000 (S_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: 264 Temperature: 0.950000 Total energy: -782.444524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.444524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.244524 (E_RNA) where: Base-Base interactions energy: -451.136 where: short stacking energy: -167.972 Base-Backbone interact. energy: -1.762 local terms energy: -187.346171 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -770.924791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.924791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.524791 (E_RNA) where: Base-Base interactions energy: -457.096 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.266 local terms energy: -173.163609 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -744.145647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.145647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.745647 (E_RNA) where: Base-Base interactions energy: -437.482 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.653 local terms energy: -165.610763 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -684.426624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.426624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.026624 (E_RNA) where: Base-Base interactions energy: -386.232 where: short stacking energy: -152.284 Base-Backbone interact. energy: -1.156 local terms energy: -165.638935 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -726.073003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.073003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.873003 (E_RNA) where: Base-Base interactions energy: -410.910 where: short stacking energy: -162.748 Base-Backbone interact. energy: 0.351 local terms energy: -173.313975 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -701.453324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.453324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.453324 (E_RNA) where: Base-Base interactions energy: -396.562 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.945 local terms energy: -159.945825 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: -144.000 (S_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: -588.344947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.344947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.944947 (E_RNA) where: Base-Base interactions energy: -328.465 where: short stacking energy: -128.694 Base-Backbone interact. energy: -0.791 local terms energy: -145.689273 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: -113.400 (S_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: 264 Temperature: 1.300000 Total energy: -514.761494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.761494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.361494 (E_RNA) where: Base-Base interactions energy: -305.306 where: short stacking energy: -122.077 Base-Backbone interact. energy: 3.615 local terms energy: -117.670075 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: -95.400 (S_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: 264 Temperature: 1.350000 Total energy: -518.019420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.019420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.419420 (E_RNA) where: Base-Base interactions energy: -278.578 where: short stacking energy: -107.911 Base-Backbone interact. energy: -2.112 local terms energy: -134.729967 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: -102.600 (S_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: 265 Temperature: 0.900000 Total energy: -815.970646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.970646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.770646 (E_RNA) where: Base-Base interactions energy: -491.664 where: short stacking energy: -190.493 Base-Backbone interact. energy: -2.056 local terms energy: -180.050379 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: -142.200 (S_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: 265 Temperature: 0.950000 Total energy: -780.562310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.562310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.562310 (E_RNA) where: Base-Base interactions energy: -463.864 where: short stacking energy: -180.319 Base-Backbone interact. energy: -1.260 local terms energy: -171.438909 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -770.569364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.569364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.369364 (E_RNA) where: Base-Base interactions energy: -463.727 where: short stacking energy: -166.940 Base-Backbone interact. energy: 1.781 local terms energy: -166.423511 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -733.915647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.915647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.915647 (E_RNA) where: Base-Base interactions energy: -428.304 where: short stacking energy: -158.678 Base-Backbone interact. energy: -1.164 local terms energy: -160.447869 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -686.689814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.689814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.489814 (E_RNA) where: Base-Base interactions energy: -394.014 where: short stacking energy: -159.845 Base-Backbone interact. energy: -1.033 local terms energy: -158.442790 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: -133.200 (S_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: 265 Temperature: 1.150000 Total energy: -677.802030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.802030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.202030 (E_RNA) where: Base-Base interactions energy: -377.750 where: short stacking energy: -149.172 Base-Backbone interact. energy: 0.190 local terms energy: -161.642291 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: -138.600 (S_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: 265 Temperature: 1.200000 Total energy: -699.649912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.649912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.249912 (E_RNA) where: Base-Base interactions energy: -424.226 where: short stacking energy: -163.814 Base-Backbone interact. energy: 0.127 local terms energy: -135.151197 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: -140.400 (S_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: -626.693542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.693542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.093542 (E_RNA) where: Base-Base interactions energy: -355.125 where: short stacking energy: -145.274 Base-Backbone interact. energy: -1.709 local terms energy: -149.259442 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: -120.600 (S_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: 265 Temperature: 1.300000 Total energy: -531.442067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.442067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.442067 (E_RNA) where: Base-Base interactions energy: -298.342 where: short stacking energy: -118.679 Base-Backbone interact. energy: -0.349 local terms energy: -124.751931 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: -108.000 (S_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: 265 Temperature: 1.350000 Total energy: -528.677013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.677013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.677013 (E_RNA) where: Base-Base interactions energy: -292.240 where: short stacking energy: -112.584 Base-Backbone interact. energy: 0.141 local terms energy: -128.578469 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: -108.000 (S_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: 266 Temperature: 0.900000 Total energy: -808.962903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.962903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.762903 (E_RNA) where: Base-Base interactions energy: -490.754 where: short stacking energy: -186.135 Base-Backbone interact. energy: -1.161 local terms energy: -174.848073 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: -142.200 (S_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: 266 Temperature: 0.950000 Total energy: -776.882303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.882303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.882303 (E_RNA) where: Base-Base interactions energy: -447.255 where: short stacking energy: -169.208 Base-Backbone interact. energy: -1.777 local terms energy: -183.850215 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -745.664225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.664225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.664225 (E_RNA) where: Base-Base interactions energy: -425.915 where: short stacking energy: -171.324 Base-Backbone interact. energy: -1.597 local terms energy: -174.152356 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: -144.000 (S_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: -759.728011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.728011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.328011 (E_RNA) where: Base-Base interactions energy: -451.200 where: short stacking energy: -166.997 Base-Backbone interact. energy: 0.641 local terms energy: -168.768520 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -703.987847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.987847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.187847 (E_RNA) where: Base-Base interactions energy: -403.910 where: short stacking energy: -165.560 Base-Backbone interact. energy: 0.546 local terms energy: -172.823803 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: -127.800 (S_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: 266 Temperature: 1.150000 Total energy: -702.976927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.976927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.176927 (E_RNA) where: Base-Base interactions energy: -405.159 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.555 local terms energy: -160.462662 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: -136.800 (S_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: 266 Temperature: 1.200000 Total energy: -699.116453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.116453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.916453 (E_RNA) where: Base-Base interactions energy: -399.665 where: short stacking energy: -140.578 Base-Backbone interact. energy: -0.497 local terms energy: -156.754192 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: -142.200 (S_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: -603.505651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.505651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.905651 (E_RNA) where: Base-Base interactions energy: -335.949 where: short stacking energy: -126.704 Base-Backbone interact. energy: -0.678 local terms energy: -146.278823 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: -120.600 (S_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: 266 Temperature: 1.300000 Total energy: -551.546769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.546769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.946769 (E_RNA) where: Base-Base interactions energy: -313.126 where: short stacking energy: -125.658 Base-Backbone interact. energy: -0.887 local terms energy: -125.934365 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: -111.600 (S_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: 266 Temperature: 1.350000 Total energy: -517.308883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.308883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.108883 (E_RNA) where: Base-Base interactions energy: -283.741 where: short stacking energy: -107.151 Base-Backbone interact. energy: 0.392 local terms energy: -118.760442 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -17.359 Dist. restrs. and SS energy: -115.200 (S_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: 267 Temperature: 0.900000 Total energy: -805.113660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.113660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.913660 (E_RNA) where: Base-Base interactions energy: -491.392 where: short stacking energy: -188.782 Base-Backbone interact. energy: -0.121 local terms energy: -171.401173 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -758.515083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.515083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.715083 (E_RNA) where: Base-Base interactions energy: -435.312 where: short stacking energy: -169.521 Base-Backbone interact. energy: 1.006 local terms energy: -187.408472 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: -136.800 (S_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: 267 Temperature: 1.000000 Total energy: -760.358273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.358273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.958273 (E_RNA) where: Base-Base interactions energy: -449.141 where: short stacking energy: -170.701 Base-Backbone interact. energy: 0.567 local terms energy: -171.383959 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: -140.400 (S_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: 267 Temperature: 1.050000 Total energy: -750.103912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.103912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.703912 (E_RNA) where: Base-Base interactions energy: -436.722 where: short stacking energy: -155.696 Base-Backbone interact. energy: -1.178 local terms energy: -171.804279 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -718.168079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.168079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.168079 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -156.399 Base-Backbone interact. energy: 0.949 local terms energy: -174.173783 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: -135.000 (S_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: 267 Temperature: 1.150000 Total energy: -703.597045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.597045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.597045 (E_RNA) where: Base-Base interactions energy: -405.739 where: short stacking energy: -147.733 Base-Backbone interact. energy: -0.181 local terms energy: -153.676793 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: -144.000 (S_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: 267 Temperature: 1.200000 Total energy: -670.878806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.878806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.278806 (E_RNA) where: Base-Base interactions energy: -387.072 where: short stacking energy: -147.707 Base-Backbone interact. energy: -1.816 local terms energy: -152.390310 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: -129.600 (S_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: 267 Temperature: 1.250000 Total energy: -609.891017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.891017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.491017 (E_RNA) where: Base-Base interactions energy: -330.603 where: short stacking energy: -122.536 Base-Backbone interact. energy: -0.712 local terms energy: -156.175541 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: -122.400 (S_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: 267 Temperature: 1.300000 Total energy: -533.018107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.018107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.218107 (E_RNA) where: Base-Base interactions energy: -289.153 where: short stacking energy: -107.190 Base-Backbone interact. energy: -1.833 local terms energy: -132.231794 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -16.081 Dist. restrs. and SS energy: -109.800 (S_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: 267 Temperature: 1.350000 Total energy: -532.271913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.271913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.271913 (E_RNA) where: Base-Base interactions energy: -298.698 where: short stacking energy: -112.723 Base-Backbone interact. energy: -1.173 local terms energy: -133.400294 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: -99.000 (S_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: 268 Temperature: 0.900000 Total energy: -811.047744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.047744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.047744 (E_RNA) where: Base-Base interactions energy: -478.841 where: short stacking energy: -182.497 Base-Backbone interact. energy: -1.295 local terms energy: -186.911903 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -766.582451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.582451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.582451 (E_RNA) where: Base-Base interactions energy: -445.780 where: short stacking energy: -175.846 Base-Backbone interact. energy: 1.154 local terms energy: -177.956891 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: -144.000 (S_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: 268 Temperature: 1.000000 Total energy: -775.578898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.578898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.178898 (E_RNA) where: Base-Base interactions energy: -457.771 where: short stacking energy: -171.778 Base-Backbone interact. energy: 0.626 local terms energy: -178.034697 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: -140.400 (S_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: 268 Temperature: 1.050000 Total energy: -734.478530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.478530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.078530 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -163.360 Base-Backbone interact. energy: 0.265 local terms energy: -168.007344 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: -140.400 (S_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: 268 Temperature: 1.100000 Total energy: -727.435325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.435325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.435325 (E_RNA) where: Base-Base interactions energy: -407.312 where: short stacking energy: -148.729 Base-Backbone interact. energy: -2.331 local terms energy: -173.792751 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -694.739245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.739245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.139245 (E_RNA) where: Base-Base interactions energy: -390.413 where: short stacking energy: -144.057 Base-Backbone interact. energy: -0.246 local terms energy: -165.480799 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: -138.600 (S_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: 268 Temperature: 1.200000 Total energy: -708.015983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.015983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.215983 (E_RNA) where: Base-Base interactions energy: -400.918 where: short stacking energy: -158.756 Base-Backbone interact. energy: -0.838 local terms energy: -169.459488 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: -136.800 (S_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: 268 Temperature: 1.250000 Total energy: -610.271656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.271656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.871656 (E_RNA) where: Base-Base interactions energy: -345.111 where: short stacking energy: -122.172 Base-Backbone interact. energy: -0.753 local terms energy: -142.007055 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: -122.400 (S_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: 268 Temperature: 1.300000 Total energy: -534.145674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.145674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.745674 (E_RNA) where: Base-Base interactions energy: -302.814 where: short stacking energy: -106.216 Base-Backbone interact. energy: -0.099 local terms energy: -126.833058 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -21.784 Dist. restrs. and SS energy: -104.400 (S_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: 268 Temperature: 1.350000 Total energy: -541.738914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.738914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.538914 (E_RNA) where: Base-Base interactions energy: -308.791 where: short stacking energy: -103.863 Base-Backbone interact. energy: -0.955 local terms energy: -125.792509 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: -106.200 (S_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: 269 Temperature: 0.900000 Total energy: -817.458514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.458514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.258514 (E_RNA) where: Base-Base interactions energy: -494.633 where: short stacking energy: -194.991 Base-Backbone interact. energy: -2.033 local terms energy: -178.592521 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -777.733479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.733479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.733479 (E_RNA) where: Base-Base interactions energy: -459.194 where: short stacking energy: -174.618 Base-Backbone interact. energy: -1.890 local terms energy: -172.649254 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -768.977420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.977420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.377420 (E_RNA) where: Base-Base interactions energy: -456.338 where: short stacking energy: -169.665 Base-Backbone interact. energy: 1.793 local terms energy: -175.832601 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -728.599215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.599215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.399215 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -156.386 Base-Backbone interact. energy: -1.981 local terms energy: -173.280121 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: -142.200 (S_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: 269 Temperature: 1.100000 Total energy: -730.139561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.139561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.939561 (E_RNA) where: Base-Base interactions energy: -420.452 where: short stacking energy: -157.112 Base-Backbone interact. energy: 1.270 local terms energy: -168.757118 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: -142.200 (S_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: 269 Temperature: 1.150000 Total energy: -710.249624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.249624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.449624 (E_RNA) where: Base-Base interactions energy: -406.693 where: short stacking energy: -152.480 Base-Backbone interact. energy: -1.398 local terms energy: -165.358795 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -681.621074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.621074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.421074 (E_RNA) where: Base-Base interactions energy: -386.505 where: short stacking energy: -144.701 Base-Backbone interact. energy: 1.395 local terms energy: -163.310985 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: -133.200 (S_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: -604.774411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.774411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.374411 (E_RNA) where: Base-Base interactions energy: -358.260 where: short stacking energy: -131.161 Base-Backbone interact. energy: -0.479 local terms energy: -132.636051 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -544.317667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.317667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.317667 (E_RNA) where: Base-Base interactions energy: -298.264 where: short stacking energy: -119.266 Base-Backbone interact. energy: -2.725 local terms energy: -135.328486 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: -108.000 (S_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: 269 Temperature: 1.350000 Total energy: -516.460118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.460118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.860118 (E_RNA) where: Base-Base interactions energy: -280.667 where: short stacking energy: -111.130 Base-Backbone interact. energy: -1.575 local terms energy: -140.617942 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -786.710799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.710799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.710799 (E_RNA) where: Base-Base interactions energy: -451.866 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.945 local terms energy: -189.898978 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: -144.000 (S_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: 270 Temperature: 0.950000 Total energy: -792.939763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.939763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.739763 (E_RNA) where: Base-Base interactions energy: -464.843 where: short stacking energy: -168.937 Base-Backbone interact. energy: 0.744 local terms energy: -186.640779 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -771.854894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.854894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.654894 (E_RNA) where: Base-Base interactions energy: -458.564 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.391 local terms energy: -170.699878 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: -142.200 (S_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: 270 Temperature: 1.050000 Total energy: -731.885867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.885867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.485867 (E_RNA) where: Base-Base interactions energy: -420.050 where: short stacking energy: -156.737 Base-Backbone interact. energy: 0.395 local terms energy: -171.830958 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: -140.400 (S_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: 270 Temperature: 1.100000 Total energy: -721.091733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.091733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.091733 (E_RNA) where: Base-Base interactions energy: -407.158 where: short stacking energy: -163.292 Base-Backbone interact. energy: -1.438 local terms energy: -177.496247 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: -135.000 (S_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: 270 Temperature: 1.150000 Total energy: -717.769290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.769290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.369290 (E_RNA) where: Base-Base interactions energy: -418.352 where: short stacking energy: -156.425 Base-Backbone interact. energy: -0.984 local terms energy: -158.033767 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -682.225515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.225515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.225515 (E_RNA) where: Base-Base interactions energy: -391.836 where: short stacking energy: -144.977 Base-Backbone interact. energy: 0.437 local terms energy: -155.826334 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: -135.000 (S_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: -602.420425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.420425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.220425 (E_RNA) where: Base-Base interactions energy: -343.469 where: short stacking energy: -131.086 Base-Backbone interact. energy: 0.100 local terms energy: -143.850837 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: -115.200 (S_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: 270 Temperature: 1.300000 Total energy: -561.997518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.997518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.397518 (E_RNA) where: Base-Base interactions energy: -322.545 where: short stacking energy: -140.138 Base-Backbone interact. energy: -1.207 local terms energy: -135.644850 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: -102.600 (S_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: 270 Temperature: 1.350000 Total energy: -532.155223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.155223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.355223 (E_RNA) where: Base-Base interactions energy: -288.839 where: short stacking energy: -115.941 Base-Backbone interact. energy: -2.098 local terms energy: -131.418081 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -787.686385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.686385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.686385 (E_RNA) where: Base-Base interactions energy: -462.138 where: short stacking energy: -180.980 Base-Backbone interact. energy: -3.907 local terms energy: -177.641988 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -789.269353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.269353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.869353 (E_RNA) where: Base-Base interactions energy: -481.973 where: short stacking energy: -179.700 Base-Backbone interact. energy: -1.403 local terms energy: -165.492764 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: -140.400 (S_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: 271 Temperature: 1.000000 Total energy: -787.960398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.960398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.760398 (E_RNA) where: Base-Base interactions energy: -470.715 where: short stacking energy: -179.382 Base-Backbone interact. energy: -0.045 local terms energy: -175.000561 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: -142.200 (S_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: -731.357323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.357323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.357323 (E_RNA) where: Base-Base interactions energy: -430.577 where: short stacking energy: -164.136 Base-Backbone interact. energy: -1.914 local terms energy: -154.866371 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -734.172898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.172898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.172898 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -165.421 Base-Backbone interact. energy: -1.025 local terms energy: -179.954819 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -691.345617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.345617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.945617 (E_RNA) where: Base-Base interactions energy: -431.958 where: short stacking energy: -152.756 Base-Backbone interact. energy: 5.265 local terms energy: -133.252082 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: -131.400 (S_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: 271 Temperature: 1.200000 Total energy: -710.518705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.518705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.318705 (E_RNA) where: Base-Base interactions energy: -404.903 where: short stacking energy: -145.699 Base-Backbone interact. energy: -1.109 local terms energy: -162.306635 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: -142.200 (S_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: 271 Temperature: 1.250000 Total energy: -549.661777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.661777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.661777 (E_RNA) where: Base-Base interactions energy: -303.525 where: short stacking energy: -124.697 Base-Backbone interact. energy: 2.373 local terms energy: -140.509800 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -582.570373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.570373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.170373 (E_RNA) where: Base-Base interactions energy: -327.996 where: short stacking energy: -126.638 Base-Backbone interact. energy: 0.554 local terms energy: -141.729309 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: -113.400 (S_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: 271 Temperature: 1.350000 Total energy: -536.671229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.671229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.071229 (E_RNA) where: Base-Base interactions energy: -295.333 where: short stacking energy: -107.102 Base-Backbone interact. energy: 1.112 local terms energy: -139.850268 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -785.100307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.100307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.900307 (E_RNA) where: Base-Base interactions energy: -458.454 where: short stacking energy: -174.569 Base-Backbone interact. energy: -1.242 local terms energy: -183.203948 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -798.052763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.052763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.052763 (E_RNA) where: Base-Base interactions energy: -478.285 where: short stacking energy: -172.153 Base-Backbone interact. energy: -1.736 local terms energy: -174.031712 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: -144.000 (S_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: 272 Temperature: 1.000000 Total energy: -777.292785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.292785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.892785 (E_RNA) where: Base-Base interactions energy: -460.760 where: short stacking energy: -172.401 Base-Backbone interact. energy: -0.653 local terms energy: -175.480141 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -724.795756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.795756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.795756 (E_RNA) where: Base-Base interactions energy: -412.588 where: short stacking energy: -147.101 Base-Backbone interact. energy: 1.394 local terms energy: -169.601406 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -725.449017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.449017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.449017 (E_RNA) where: Base-Base interactions energy: -425.875 where: short stacking energy: -154.456 Base-Backbone interact. energy: -2.769 local terms energy: -152.804506 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -700.426730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.426730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.426730 (E_RNA) where: Base-Base interactions energy: -400.445 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.478 local terms energy: -155.503564 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: -144.000 (S_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: 272 Temperature: 1.200000 Total energy: -703.131983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.131983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.931983 (E_RNA) where: Base-Base interactions energy: -408.539 where: short stacking energy: -150.021 Base-Backbone interact. energy: -0.533 local terms energy: -151.860325 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: -142.200 (S_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: 272 Temperature: 1.250000 Total energy: -555.852024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.852024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.252024 (E_RNA) where: Base-Base interactions energy: -301.435 where: short stacking energy: -128.196 Base-Backbone interact. energy: 2.794 local terms energy: -145.611175 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -545.503283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.503283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.703283 (E_RNA) where: Base-Base interactions energy: -302.062 where: short stacking energy: -120.938 Base-Backbone interact. energy: 0.035 local terms energy: -133.675385 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -586.336661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.336661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.536661 (E_RNA) where: Base-Base interactions energy: -327.400 where: short stacking energy: -136.928 Base-Backbone interact. energy: 1.019 local terms energy: -141.156234 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -30.201 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -788.662200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.662200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.462200 (E_RNA) where: Base-Base interactions energy: -449.629 where: short stacking energy: -172.333 Base-Backbone interact. energy: 2.168 local terms energy: -199.000913 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: -142.200 (S_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: 273 Temperature: 0.950000 Total energy: -789.278786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.278786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.278786 (E_RNA) where: Base-Base interactions energy: -463.379 where: short stacking energy: -178.641 Base-Backbone interact. energy: -1.162 local terms energy: -180.737434 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -777.612552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.612552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.612552 (E_RNA) where: Base-Base interactions energy: -462.212 where: short stacking energy: -163.271 Base-Backbone interact. energy: 2.804 local terms energy: -174.204919 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -728.812309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.812309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.412309 (E_RNA) where: Base-Base interactions energy: -429.066 where: short stacking energy: -151.488 Base-Backbone interact. energy: 1.252 local terms energy: -160.597878 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -742.063317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.063317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.863317 (E_RNA) where: Base-Base interactions energy: -447.783 where: short stacking energy: -157.302 Base-Backbone interact. energy: 1.716 local terms energy: -153.796907 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: -142.200 (S_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: 273 Temperature: 1.150000 Total energy: -725.242795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.242795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.242795 (E_RNA) where: Base-Base interactions energy: -421.436 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.905 local terms energy: -158.902067 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -706.789966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.789966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.789966 (E_RNA) where: Base-Base interactions energy: -409.607 where: short stacking energy: -161.088 Base-Backbone interact. energy: 2.027 local terms energy: -155.209431 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -539.200245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.200245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.600245 (E_RNA) where: Base-Base interactions energy: -311.298 where: short stacking energy: -135.846 Base-Backbone interact. energy: -0.527 local terms energy: -133.774773 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: -93.600 (S_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: 273 Temperature: 1.300000 Total energy: -555.866927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.866927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.266927 (E_RNA) where: Base-Base interactions energy: -302.856 where: short stacking energy: -135.125 Base-Backbone interact. energy: 1.494 local terms energy: -142.905774 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -566.786950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.786950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.186950 (E_RNA) where: Base-Base interactions energy: -319.872 where: short stacking energy: -106.045 Base-Backbone interact. energy: 0.618 local terms energy: -126.932510 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -797.524096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.524096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.524096 (E_RNA) where: Base-Base interactions energy: -463.089 where: short stacking energy: -173.928 Base-Backbone interact. energy: -1.294 local terms energy: -189.141191 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: -144.000 (S_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: 274 Temperature: 0.950000 Total energy: -804.413046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.413046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.013046 (E_RNA) where: Base-Base interactions energy: -476.760 where: short stacking energy: -180.606 Base-Backbone interact. energy: 5.268 local terms energy: -192.521260 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: -140.400 (S_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: 274 Temperature: 1.000000 Total energy: -738.908868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.908868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.908868 (E_RNA) where: Base-Base interactions energy: -436.422 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.963 local terms energy: -157.524024 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -759.854253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.854253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.854253 (E_RNA) where: Base-Base interactions energy: -439.044 where: short stacking energy: -157.106 Base-Backbone interact. energy: -1.402 local terms energy: -175.408879 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -729.075996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.075996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.675996 (E_RNA) where: Base-Base interactions energy: -421.573 where: short stacking energy: -159.730 Base-Backbone interact. energy: -1.120 local terms energy: -165.983059 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: -140.400 (S_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: 274 Temperature: 1.150000 Total energy: -725.833278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.833278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.433278 (E_RNA) where: Base-Base interactions energy: -418.414 where: short stacking energy: -159.333 Base-Backbone interact. energy: -3.031 local terms energy: -163.988054 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -667.334878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.334878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.134878 (E_RNA) where: Base-Base interactions energy: -381.894 where: short stacking energy: -141.840 Base-Backbone interact. energy: 0.198 local terms energy: -143.438493 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -553.369690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.369690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.969690 (E_RNA) where: Base-Base interactions energy: -328.347 where: short stacking energy: -133.583 Base-Backbone interact. energy: -0.151 local terms energy: -120.471402 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: -104.400 (S_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: 274 Temperature: 1.300000 Total energy: -560.332834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.332834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.132834 (E_RNA) where: Base-Base interactions energy: -338.134 where: short stacking energy: -135.620 Base-Backbone interact. energy: -1.436 local terms energy: -105.562867 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. 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: -570.745971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.745971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.545971 (E_RNA) where: Base-Base interactions energy: -318.282 where: short stacking energy: -117.105 Base-Backbone interact. energy: -0.816 local terms energy: -136.448910 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -803.618400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.618400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.618400 (E_RNA) where: Base-Base interactions energy: -464.759 where: short stacking energy: -181.953 Base-Backbone interact. energy: 1.344 local terms energy: -196.203683 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: -144.000 (S_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: 275 Temperature: 0.950000 Total energy: -796.638966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.638966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.238966 (E_RNA) where: Base-Base interactions energy: -479.132 where: short stacking energy: -189.926 Base-Backbone interact. energy: -0.659 local terms energy: -176.448014 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: -140.400 (S_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: -749.952676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.952676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.752676 (E_RNA) where: Base-Base interactions energy: -429.310 where: short stacking energy: -166.105 Base-Backbone interact. energy: -2.217 local terms energy: -176.225590 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -769.431594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.431594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.431594 (E_RNA) where: Base-Base interactions energy: -451.516 where: short stacking energy: -168.479 Base-Backbone interact. energy: -2.132 local terms energy: -171.783555 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -722.427126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.427126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.027126 (E_RNA) where: Base-Base interactions energy: -408.622 where: short stacking energy: -159.165 Base-Backbone interact. energy: 2.848 local terms energy: -176.252975 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -687.724241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.724241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.924241 (E_RNA) where: Base-Base interactions energy: -390.396 where: short stacking energy: -155.413 Base-Backbone interact. energy: -0.460 local terms energy: -160.068238 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: -136.800 (S_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: 275 Temperature: 1.200000 Total energy: -696.484762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.484762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.084762 (E_RNA) where: Base-Base interactions energy: -401.765 where: short stacking energy: -153.688 Base-Backbone interact. energy: 0.675 local terms energy: -154.994959 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: -140.400 (S_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: 275 Temperature: 1.250000 Total energy: -564.004118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.004118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.604118 (E_RNA) where: Base-Base interactions energy: -324.929 where: short stacking energy: -119.975 Base-Backbone interact. energy: -0.587 local terms energy: -134.087519 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -493.449015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.449015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.049015 (E_RNA) where: Base-Base interactions energy: -278.531 where: short stacking energy: -108.754 Base-Backbone interact. energy: -1.750 local terms energy: -117.767485 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. 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: -562.503115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.503115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.303115 (E_RNA) where: Base-Base interactions energy: -313.652 where: short stacking energy: -119.988 Base-Backbone interact. energy: 2.736 local terms energy: -136.387313 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: -115.200 (S_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: 276 Temperature: 0.900000 Total energy: -803.658021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.658021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.458021 (E_RNA) where: Base-Base interactions energy: -471.022 where: short stacking energy: -179.543 Base-Backbone interact. energy: -2.519 local terms energy: -187.916457 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -791.373700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.373700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.173700 (E_RNA) where: Base-Base interactions energy: -468.444 where: short stacking energy: -178.162 Base-Backbone interact. energy: -2.338 local terms energy: -178.391575 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -777.684488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.684488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.684488 (E_RNA) where: Base-Base interactions energy: -453.623 where: short stacking energy: -151.579 Base-Backbone interact. energy: -1.339 local terms energy: -178.722123 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: -144.000 (S_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: -751.938812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.938812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.938812 (E_RNA) where: Base-Base interactions energy: -433.556 where: short stacking energy: -172.519 Base-Backbone interact. energy: -1.646 local terms energy: -172.736992 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -727.494315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.494315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.894315 (E_RNA) where: Base-Base interactions energy: -418.271 where: short stacking energy: -152.248 Base-Backbone interact. energy: -0.706 local terms energy: -178.917422 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -691.609851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.609851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.409851 (E_RNA) where: Base-Base interactions energy: -396.213 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.985 local terms energy: -161.212263 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: -133.200 (S_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: 276 Temperature: 1.200000 Total energy: -704.947924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.947924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.147924 (E_RNA) where: Base-Base interactions energy: -408.005 where: short stacking energy: -153.569 Base-Backbone interact. energy: 1.528 local terms energy: -161.670813 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: -136.800 (S_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: 276 Temperature: 1.250000 Total energy: -584.625332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.625332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.425332 (E_RNA) where: Base-Base interactions energy: -337.687 where: short stacking energy: -122.078 Base-Backbone interact. energy: -0.074 local terms energy: -131.663958 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. 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: -607.775724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.775724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.375724 (E_RNA) where: Base-Base interactions energy: -348.592 where: short stacking energy: -136.161 Base-Backbone interact. energy: -1.671 local terms energy: -135.112690 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -528.098945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.098945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.098945 (E_RNA) where: Base-Base interactions energy: -289.112 where: short stacking energy: -114.207 Base-Backbone interact. energy: -0.570 local terms energy: -139.417510 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: -99.000 (S_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: 277 Temperature: 0.900000 Total energy: -801.666776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.666776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.466776 (E_RNA) where: Base-Base interactions energy: -470.283 where: short stacking energy: -188.983 Base-Backbone interact. energy: -1.946 local terms energy: -187.238275 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -789.054712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.054712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.654712 (E_RNA) where: Base-Base interactions energy: -465.686 where: short stacking energy: -175.594 Base-Backbone interact. energy: -0.660 local terms energy: -182.308432 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -779.923675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.923675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.523675 (E_RNA) where: Base-Base interactions energy: -464.167 where: short stacking energy: -170.362 Base-Backbone interact. energy: 0.901 local terms energy: -176.258018 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: -140.400 (S_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: -741.439851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.439851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.439851 (E_RNA) where: Base-Base interactions energy: -436.901 where: short stacking energy: -169.214 Base-Backbone interact. energy: -1.041 local terms energy: -159.497464 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -713.451732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.451732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.251732 (E_RNA) where: Base-Base interactions energy: -404.775 where: short stacking energy: -163.377 Base-Backbone interact. energy: -1.349 local terms energy: -165.127350 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: -142.200 (S_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: 277 Temperature: 1.150000 Total energy: -717.015428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.015428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.015428 (E_RNA) where: Base-Base interactions energy: -399.157 where: short stacking energy: -150.562 Base-Backbone interact. energy: -0.321 local terms energy: -173.536800 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -675.234887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.234887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.234887 (E_RNA) where: Base-Base interactions energy: -386.206 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.692 local terms energy: -153.336973 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: -135.000 (S_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: 277 Temperature: 1.250000 Total energy: -628.022400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.022400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.222400 (E_RNA) where: Base-Base interactions energy: -360.386 where: short stacking energy: -145.363 Base-Backbone interact. energy: -1.004 local terms energy: -147.832630 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: -118.800 (S_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: 277 Temperature: 1.300000 Total energy: -533.924263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.924263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.924263 (E_RNA) where: Base-Base interactions energy: -288.593 where: short stacking energy: -124.367 Base-Backbone interact. energy: -0.696 local terms energy: -136.635265 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -542.510088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.510088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.910088 (E_RNA) where: Base-Base interactions energy: -299.858 where: short stacking energy: -117.657 Base-Backbone interact. energy: -1.244 local terms energy: -120.807703 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -794.419692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.419692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.019692 (E_RNA) where: Base-Base interactions energy: -461.869 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.153 local terms energy: -191.997977 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: -140.400 (S_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: 278 Temperature: 0.950000 Total energy: -785.621039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.621039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.421039 (E_RNA) where: Base-Base interactions energy: -467.181 where: short stacking energy: -173.656 Base-Backbone interact. energy: -1.219 local terms energy: -175.021117 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -779.025264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.025264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.825264 (E_RNA) where: Base-Base interactions energy: -455.688 where: short stacking energy: -176.781 Base-Backbone interact. energy: -2.598 local terms energy: -178.538546 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: -142.200 (S_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: 278 Temperature: 1.050000 Total energy: -740.312240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.312240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.312240 (E_RNA) where: Base-Base interactions energy: -422.953 where: short stacking energy: -154.740 Base-Backbone interact. energy: -1.824 local terms energy: -171.535853 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -726.960608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.960608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.560608 (E_RNA) where: Base-Base interactions energy: -412.788 where: short stacking energy: -153.659 Base-Backbone interact. energy: -1.407 local terms energy: -172.365799 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: -140.400 (S_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: 278 Temperature: 1.150000 Total energy: -697.427719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.427719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.027719 (E_RNA) where: Base-Base interactions energy: -403.958 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.407 local terms energy: -152.662216 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -683.199361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.199361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.399361 (E_RNA) where: Base-Base interactions energy: -393.773 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.043 local terms energy: -161.583523 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: -127.800 (S_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: 278 Temperature: 1.250000 Total energy: -645.501827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.501827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.701827 (E_RNA) where: Base-Base interactions energy: -374.534 where: short stacking energy: -138.304 Base-Backbone interact. energy: -0.455 local terms energy: -142.712986 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -588.359939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.359939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.559939 (E_RNA) where: Base-Base interactions energy: -320.753 where: short stacking energy: -120.580 Base-Backbone interact. energy: -0.580 local terms energy: -148.226914 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: -118.800 (S_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: 278 Temperature: 1.350000 Total energy: -497.852072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.852072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.452072 (E_RNA) where: Base-Base interactions energy: -260.350 where: short stacking energy: -102.698 Base-Backbone interact. energy: 6.516 local terms energy: -139.617985 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -792.640742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.640742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.640742 (E_RNA) where: Base-Base interactions energy: -467.014 where: short stacking energy: -176.341 Base-Backbone interact. energy: -1.457 local terms energy: -180.169763 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: -144.000 (S_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: 279 Temperature: 0.950000 Total energy: -791.443081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.443081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.243081 (E_RNA) where: Base-Base interactions energy: -473.147 where: short stacking energy: -173.072 Base-Backbone interact. energy: 1.043 local terms energy: -177.139232 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: -142.200 (S_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: 279 Temperature: 1.000000 Total energy: -780.095307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.095307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.895307 (E_RNA) where: Base-Base interactions energy: -467.501 where: short stacking energy: -178.448 Base-Backbone interact. energy: -1.328 local terms energy: -169.066619 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -711.508476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.508476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.308476 (E_RNA) where: Base-Base interactions energy: -405.113 where: short stacking energy: -152.450 Base-Backbone interact. energy: -0.955 local terms energy: -163.239854 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -707.748319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.748319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.948319 (E_RNA) where: Base-Base interactions energy: -412.989 where: short stacking energy: -162.307 Base-Backbone interact. energy: -1.219 local terms energy: -156.740663 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: -136.800 (S_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: 279 Temperature: 1.150000 Total energy: -712.474604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.474604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.274604 (E_RNA) where: Base-Base interactions energy: -412.515 where: short stacking energy: -169.020 Base-Backbone interact. energy: -1.054 local terms energy: -156.706249 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -683.412255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.412255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.012255 (E_RNA) where: Base-Base interactions energy: -375.011 where: short stacking energy: -141.028 Base-Backbone interact. energy: -1.121 local terms energy: -166.880313 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: -140.400 (S_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: 279 Temperature: 1.250000 Total energy: -646.420040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.420040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.620040 (E_RNA) where: Base-Base interactions energy: -353.478 where: short stacking energy: -148.649 Base-Backbone interact. energy: -1.016 local terms energy: -173.126827 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: -118.800 (S_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: 279 Temperature: 1.300000 Total energy: -567.452073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.452073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.652073 (E_RNA) where: Base-Base interactions energy: -319.325 where: short stacking energy: -121.856 Base-Backbone interact. energy: 1.181 local terms energy: -130.507919 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: -118.800 (S_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: 279 Temperature: 1.350000 Total energy: -526.843315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.843315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.043315 (E_RNA) where: Base-Base interactions energy: -288.145 where: short stacking energy: -117.696 Base-Backbone interact. energy: 2.043 local terms energy: -130.941302 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: -109.800 (S_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: 280 Temperature: 0.900000 Total energy: -803.528375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.528375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.328375 (E_RNA) where: Base-Base interactions energy: -483.177 where: short stacking energy: -181.576 Base-Backbone interact. energy: -0.882 local terms energy: -177.269605 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -791.491427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.491427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.491427 (E_RNA) where: Base-Base interactions energy: -466.105 where: short stacking energy: -170.482 Base-Backbone interact. energy: -2.095 local terms energy: -179.291893 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -768.608072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.608072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.408072 (E_RNA) where: Base-Base interactions energy: -459.739 where: short stacking energy: -174.380 Base-Backbone interact. energy: 1.054 local terms energy: -167.723945 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -742.445129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.445129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.245129 (E_RNA) where: Base-Base interactions energy: -420.737 where: short stacking energy: -164.033 Base-Backbone interact. energy: -2.205 local terms energy: -177.302691 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -708.035750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.035750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.435750 (E_RNA) where: Base-Base interactions energy: -401.818 where: short stacking energy: -153.358 Base-Backbone interact. energy: -1.137 local terms energy: -166.480673 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: -138.600 (S_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: -711.425556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.425556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.825556 (E_RNA) where: Base-Base interactions energy: -409.984 where: short stacking energy: -159.694 Base-Backbone interact. energy: -1.102 local terms energy: -161.739639 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -674.931757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.931757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.731757 (E_RNA) where: Base-Base interactions energy: -391.281 where: short stacking energy: -145.815 Base-Backbone interact. energy: -0.725 local terms energy: -149.726183 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: -133.200 (S_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: 280 Temperature: 1.250000 Total energy: -629.237034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.237034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.837034 (E_RNA) where: Base-Base interactions energy: -355.212 where: short stacking energy: -136.075 Base-Backbone interact. energy: -0.822 local terms energy: -150.802368 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: -122.400 (S_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: 280 Temperature: 1.300000 Total energy: -591.673557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.673557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.273558 (E_RNA) where: Base-Base interactions energy: -318.530 where: short stacking energy: -130.138 Base-Backbone interact. energy: -1.195 local terms energy: -149.548170 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: -122.400 (S_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: 280 Temperature: 1.350000 Total energy: -522.342593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.342593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.342593 (E_RNA) where: Base-Base interactions energy: -291.830 where: short stacking energy: -119.246 Base-Backbone interact. energy: -0.978 local terms energy: -121.534265 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: -108.000 (S_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: 281 Temperature: 0.900000 Total energy: -806.871770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.871770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.471770 (E_RNA) where: Base-Base interactions energy: -480.796 where: short stacking energy: -180.894 Base-Backbone interact. energy: 0.920 local terms energy: -186.595915 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -777.580566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.580566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.580566 (E_RNA) where: Base-Base interactions energy: -454.028 where: short stacking energy: -177.120 Base-Backbone interact. energy: -1.182 local terms energy: -178.370662 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -761.640891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.640891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.440891 (E_RNA) where: Base-Base interactions energy: -458.085 where: short stacking energy: -165.709 Base-Backbone interact. energy: -1.158 local terms energy: -160.197682 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -721.491616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.491616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.491616 (E_RNA) where: Base-Base interactions energy: -416.873 where: short stacking energy: -157.910 Base-Backbone interact. energy: -0.774 local terms energy: -159.845425 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -710.457207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.457207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.057207 (E_RNA) where: Base-Base interactions energy: -409.919 where: short stacking energy: -160.892 Base-Backbone interact. energy: -1.998 local terms energy: -158.139487 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: -140.400 (S_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: -727.088488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.088488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.888488 (E_RNA) where: Base-Base interactions energy: -430.843 where: short stacking energy: -160.088 Base-Backbone interact. energy: 2.124 local terms energy: -165.170225 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -683.285677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.285677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.685677 (E_RNA) where: Base-Base interactions energy: -378.809 where: short stacking energy: -139.884 Base-Backbone interact. energy: 0.449 local terms energy: -166.325215 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -621.521594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.521594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.521594 (E_RNA) where: Base-Base interactions energy: -359.318 where: short stacking energy: -153.127 Base-Backbone interact. energy: 3.608 local terms energy: -139.811760 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -601.317400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.317400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.517400 (E_RNA) where: Base-Base interactions energy: -332.064 where: short stacking energy: -134.069 Base-Backbone interact. energy: 2.677 local terms energy: -153.129732 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: -118.800 (S_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: 281 Temperature: 1.350000 Total energy: -507.135800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.135800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.535800 (E_RNA) where: Base-Base interactions energy: -288.569 where: short stacking energy: -98.709 Base-Backbone interact. energy: 2.441 local terms energy: -109.408092 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: -111.600 (S_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: 282 Temperature: 0.900000 Total energy: -809.717293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.717293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.717293 (E_RNA) where: Base-Base interactions energy: -479.438 where: short stacking energy: -184.397 Base-Backbone interact. energy: -0.859 local terms energy: -185.419873 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -786.024389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.024389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.824389 (E_RNA) where: Base-Base interactions energy: -468.410 where: short stacking energy: -177.505 Base-Backbone interact. energy: 0.436 local terms energy: -175.850777 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -746.060875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.060875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.660875 (E_RNA) where: Base-Base interactions energy: -435.094 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.990 local terms energy: -169.576117 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: -140.400 (S_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: 282 Temperature: 1.050000 Total energy: -718.268558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.268558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.468558 (E_RNA) where: Base-Base interactions energy: -408.437 where: short stacking energy: -170.839 Base-Backbone interact. energy: 0.889 local terms energy: -173.920130 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -715.521653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.521653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.921653 (E_RNA) where: Base-Base interactions energy: -423.976 where: short stacking energy: -163.910 Base-Backbone interact. energy: 0.735 local terms energy: -153.681481 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: -138.600 (S_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: 282 Temperature: 1.150000 Total energy: -748.296329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.296329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.096329 (E_RNA) where: Base-Base interactions energy: -440.887 where: short stacking energy: -175.297 Base-Backbone interact. energy: 1.598 local terms energy: -166.807910 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -709.660238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.660238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.460238 (E_RNA) where: Base-Base interactions energy: -399.968 where: short stacking energy: -149.721 Base-Backbone interact. energy: -0.911 local terms energy: -166.580836 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -623.454519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.454519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.854519 (E_RNA) where: Base-Base interactions energy: -369.481 where: short stacking energy: -150.977 Base-Backbone interact. energy: 1.787 local terms energy: -135.160453 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: -120.600 (S_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: 282 Temperature: 1.300000 Total energy: -581.012781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.012781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.412781 (E_RNA) where: Base-Base interactions energy: -342.517 where: short stacking energy: -148.511 Base-Backbone interact. energy: 0.294 local terms energy: -118.190512 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: -120.600 (S_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: 282 Temperature: 1.350000 Total energy: -514.140187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.140187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.740187 (E_RNA) where: Base-Base interactions energy: -293.767 where: short stacking energy: -107.181 Base-Backbone interact. energy: 1.286 local terms energy: -108.258861 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -16.001 Dist. restrs. and SS energy: -113.400 (S_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: 283 Temperature: 0.900000 Total energy: -800.758337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.758337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.758337 (E_RNA) where: Base-Base interactions energy: -482.445 where: short stacking energy: -179.210 Base-Backbone interact. energy: -1.529 local terms energy: -172.783666 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -794.825874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.825874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.825874 (E_RNA) where: Base-Base interactions energy: -470.648 where: short stacking energy: -171.414 Base-Backbone interact. energy: -1.318 local terms energy: -178.860219 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -753.909168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.909168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.309168 (E_RNA) where: Base-Base interactions energy: -422.671 where: short stacking energy: -167.616 Base-Backbone interact. energy: -1.003 local terms energy: -191.635121 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: -138.600 (S_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: 283 Temperature: 1.050000 Total energy: -723.337853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.337853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.737853 (E_RNA) where: Base-Base interactions energy: -425.128 where: short stacking energy: -152.283 Base-Backbone interact. energy: -0.698 local terms energy: -158.912460 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -29.806 Dist. restrs. and SS energy: -138.600 (S_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: 283 Temperature: 1.100000 Total energy: -719.832295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.832295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.632295 (E_RNA) where: Base-Base interactions energy: -409.993 where: short stacking energy: -153.159 Base-Backbone interact. energy: -1.439 local terms energy: -166.200913 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: -142.200 (S_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: 283 Temperature: 1.150000 Total energy: -725.321324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.321324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.121324 (E_RNA) where: Base-Base interactions energy: -431.656 where: short stacking energy: -159.158 Base-Backbone interact. energy: -1.023 local terms energy: -159.441918 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -694.561587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.561587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.561587 (E_RNA) where: Base-Base interactions energy: -387.640 where: short stacking energy: -149.678 Base-Backbone interact. energy: -1.786 local terms energy: -170.135893 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: -135.000 (S_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: 283 Temperature: 1.250000 Total energy: -575.210280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.210280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.810280 (E_RNA) where: Base-Base interactions energy: -305.019 where: short stacking energy: -125.668 Base-Backbone interact. energy: -1.437 local terms energy: -164.354657 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. 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: -608.096068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.096068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.896068 (E_RNA) where: Base-Base interactions energy: -358.826 where: short stacking energy: -138.951 Base-Backbone interact. energy: 8.043 local terms energy: -133.112504 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: -124.200 (S_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: 283 Temperature: 1.350000 Total energy: -523.189654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.189654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.789654 (E_RNA) where: Base-Base interactions energy: -284.500 where: short stacking energy: -112.426 Base-Backbone interact. energy: -1.251 local terms energy: -124.038590 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -12.507 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. 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: -805.026019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.026019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.026019 (E_RNA) where: Base-Base interactions energy: -472.364 where: short stacking energy: -179.262 Base-Backbone interact. energy: -3.659 local terms energy: -185.003004 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: -144.000 (S_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: 284 Temperature: 0.950000 Total energy: -796.584028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.584028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.584028 (E_RNA) where: Base-Base interactions energy: -480.084 where: short stacking energy: -183.667 Base-Backbone interact. energy: 0.636 local terms energy: -173.135284 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -743.859803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.859803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.459803 (E_RNA) where: Base-Base interactions energy: -425.198 where: short stacking energy: -162.236 Base-Backbone interact. energy: 3.885 local terms energy: -182.145919 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: -140.400 (S_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: 284 Temperature: 1.050000 Total energy: -733.945697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.945697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.345697 (E_RNA) where: Base-Base interactions energy: -422.168 where: short stacking energy: -160.451 Base-Backbone interact. energy: 1.286 local terms energy: -174.463530 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -763.660262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.660262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.860262 (E_RNA) where: Base-Base interactions energy: -450.888 where: short stacking energy: -165.550 Base-Backbone interact. energy: 0.021 local terms energy: -175.993921 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: -136.800 (S_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: 284 Temperature: 1.150000 Total energy: -715.047996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.047996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.647996 (E_RNA) where: Base-Base interactions energy: -410.553 where: short stacking energy: -156.696 Base-Backbone interact. energy: -0.184 local terms energy: -163.911841 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -671.281735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.281735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.881735 (E_RNA) where: Base-Base interactions energy: -375.581 where: short stacking energy: -141.007 Base-Backbone interact. energy: -1.183 local terms energy: -154.117881 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: -140.400 (S_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: 284 Temperature: 1.250000 Total energy: -565.341830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.341830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.741830 (E_RNA) where: Base-Base interactions energy: -306.547 where: short stacking energy: -124.159 Base-Backbone interact. energy: -1.767 local terms energy: -145.428043 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -609.250389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.250389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.050389 (E_RNA) where: Base-Base interactions energy: -344.948 where: short stacking energy: -129.589 Base-Backbone interact. energy: -0.829 local terms energy: -139.273559 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: -124.200 (S_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: 284 Temperature: 1.350000 Total energy: -529.392988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.392988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.792988 (E_RNA) where: Base-Base interactions energy: -298.551 where: short stacking energy: -101.523 Base-Backbone interact. energy: 0.945 local terms energy: -120.186963 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -19.695 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -822.749004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.749004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.549004 (E_RNA) where: Base-Base interactions energy: -488.581 where: short stacking energy: -195.059 Base-Backbone interact. energy: 0.075 local terms energy: -192.042796 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: -142.200 (S_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: 285 Temperature: 0.950000 Total energy: -795.914096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.914096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.714096 (E_RNA) where: Base-Base interactions energy: -467.513 where: short stacking energy: -183.086 Base-Backbone interact. energy: -0.846 local terms energy: -185.355196 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -736.938600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.938600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.538600 (E_RNA) where: Base-Base interactions energy: -427.210 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.058 local terms energy: -169.270804 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -750.790038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.790038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.790038 (E_RNA) where: Base-Base interactions energy: -443.962 where: short stacking energy: -179.835 Base-Backbone interact. energy: -0.880 local terms energy: -170.948705 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: -135.000 (S_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: 285 Temperature: 1.100000 Total energy: -727.558349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.558349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.958349 (E_RNA) where: Base-Base interactions energy: -420.165 where: short stacking energy: -165.930 Base-Backbone interact. energy: -1.017 local terms energy: -167.776276 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: -138.600 (S_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: 285 Temperature: 1.150000 Total energy: -706.581745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.581745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.581745 (E_RNA) where: Base-Base interactions energy: -413.651 where: short stacking energy: -160.519 Base-Backbone interact. energy: -1.831 local terms energy: -156.100083 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -666.432280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.432280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.232280 (E_RNA) where: Base-Base interactions energy: -387.140 where: short stacking energy: -156.258 Base-Backbone interact. energy: 1.692 local terms energy: -147.783665 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -616.848733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.848733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.048733 (E_RNA) where: Base-Base interactions energy: -348.287 where: short stacking energy: -140.773 Base-Backbone interact. energy: -1.101 local terms energy: -139.660871 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -581.997138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.997138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.597138 (E_RNA) where: Base-Base interactions energy: -323.627 where: short stacking energy: -120.542 Base-Backbone interact. energy: -0.116 local terms energy: -144.853688 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: -113.400 (S_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: 285 Temperature: 1.350000 Total energy: -546.899603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.899603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.899603 (E_RNA) where: Base-Base interactions energy: -302.441 where: short stacking energy: -110.828 Base-Backbone interact. energy: -0.466 local terms energy: -126.991640 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -802.612299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.612299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.412299 (E_RNA) where: Base-Base interactions energy: -475.108 where: short stacking energy: -170.779 Base-Backbone interact. energy: -0.983 local terms energy: -184.321932 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: -142.200 (S_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: 286 Temperature: 0.950000 Total energy: -796.892210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.892210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.692210 (E_RNA) where: Base-Base interactions energy: -468.785 where: short stacking energy: -176.234 Base-Backbone interact. energy: -2.071 local terms energy: -183.836654 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: -142.200 (S_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: -752.277211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.277211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.477211 (E_RNA) where: Base-Base interactions energy: -445.546 where: short stacking energy: -165.875 Base-Backbone interact. energy: -1.247 local terms energy: -168.684251 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -738.059900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.059900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.859900 (E_RNA) where: Base-Base interactions energy: -412.257 where: short stacking energy: -157.951 Base-Backbone interact. energy: -1.514 local terms energy: -182.088821 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -722.253215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.253215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.653215 (E_RNA) where: Base-Base interactions energy: -423.482 where: short stacking energy: -172.170 Base-Backbone interact. energy: -0.676 local terms energy: -159.495216 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: -138.600 (S_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: 286 Temperature: 1.150000 Total energy: -702.319866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.319866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.119866 (E_RNA) where: Base-Base interactions energy: -411.933 where: short stacking energy: -154.090 Base-Backbone interact. energy: 0.892 local terms energy: -158.078972 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -680.048528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.048528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.648528 (E_RNA) where: Base-Base interactions energy: -378.302 where: short stacking energy: -145.817 Base-Backbone interact. energy: -1.807 local terms energy: -159.539352 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -616.616928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.616928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.816928 (E_RNA) where: Base-Base interactions energy: -349.444 where: short stacking energy: -133.660 Base-Backbone interact. energy: -0.677 local terms energy: -138.695643 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -573.709739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.709739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.709739 (E_RNA) where: Base-Base interactions energy: -318.638 where: short stacking energy: -126.623 Base-Backbone interact. energy: -0.918 local terms energy: -137.154345 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: -117.000 (S_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: 286 Temperature: 1.350000 Total energy: -541.525861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.525861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.325861 (E_RNA) where: Base-Base interactions energy: -284.568 where: short stacking energy: -99.752 Base-Backbone interact. energy: 4.369 local terms energy: -146.127700 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -800.939379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.939379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.939379 (E_RNA) where: Base-Base interactions energy: -472.577 where: short stacking energy: -182.478 Base-Backbone interact. energy: -1.138 local terms energy: -183.224825 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: -144.000 (S_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: 287 Temperature: 0.950000 Total energy: -801.953021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.953021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.753021 (E_RNA) where: Base-Base interactions energy: -484.361 where: short stacking energy: -175.394 Base-Backbone interact. energy: 0.546 local terms energy: -175.938169 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: -142.200 (S_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: 287 Temperature: 1.000000 Total energy: -761.214811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.214811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.814811 (E_RNA) where: Base-Base interactions energy: -443.436 where: short stacking energy: -176.433 Base-Backbone interact. energy: 0.388 local terms energy: -177.766249 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -749.299392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.299392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.099392 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -156.735 Base-Backbone interact. energy: -3.274 local terms energy: -176.636815 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -732.107338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.107338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.107338 (E_RNA) where: Base-Base interactions energy: -413.471 where: short stacking energy: -154.878 Base-Backbone interact. energy: -2.291 local terms energy: -181.345907 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -691.783046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.783046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.983046 (E_RNA) where: Base-Base interactions energy: -383.356 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.343 local terms energy: -171.284003 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -682.903771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.903771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.103771 (E_RNA) where: Base-Base interactions energy: -379.866 where: short stacking energy: -144.168 Base-Backbone interact. energy: -1.213 local terms energy: -165.024824 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -636.261554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.261554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.661554 (E_RNA) where: Base-Base interactions energy: -353.520 where: short stacking energy: -136.999 Base-Backbone interact. energy: 1.556 local terms energy: -154.697460 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -576.374071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.374071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.574071 (E_RNA) where: Base-Base interactions energy: -327.076 where: short stacking energy: -117.386 Base-Backbone interact. energy: -0.081 local terms energy: -130.417533 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: -118.800 (S_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: 287 Temperature: 1.350000 Total energy: -499.578073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.578073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.978073 (E_RNA) where: Base-Base interactions energy: -274.638 where: short stacking energy: -121.267 Base-Backbone interact. energy: 1.088 local terms energy: -132.427107 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: -93.600 (S_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: 288 Temperature: 0.900000 Total energy: -816.551999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.551999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.351999 (E_RNA) where: Base-Base interactions energy: -484.163 where: short stacking energy: -182.063 Base-Backbone interact. energy: 4.822 local terms energy: -195.010548 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -783.875710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.875710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.875710 (E_RNA) where: Base-Base interactions energy: -459.577 where: short stacking energy: -173.766 Base-Backbone interact. energy: 1.254 local terms energy: -181.552710 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -757.533573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.533573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.133573 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -175.107 Base-Backbone interact. energy: -1.228 local terms energy: -180.383829 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -736.525372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.525372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.325372 (E_RNA) where: Base-Base interactions energy: -431.319 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.514 local terms energy: -162.491954 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -722.949627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.949627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.349627 (E_RNA) where: Base-Base interactions energy: -422.842 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.401 local terms energy: -161.105723 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -31.652 Dist. restrs. and SS energy: -138.600 (S_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: 288 Temperature: 1.150000 Total energy: -706.179555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.179555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.179555 (E_RNA) where: Base-Base interactions energy: -405.738 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.239 local terms energy: -165.203426 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: -135.000 (S_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: 288 Temperature: 1.200000 Total energy: -675.600066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.600066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.200066 (E_RNA) where: Base-Base interactions energy: -386.219 where: short stacking energy: -150.978 Base-Backbone interact. energy: -1.778 local terms energy: -156.203199 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: -131.400 (S_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: 288 Temperature: 1.250000 Total energy: -609.888895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.888895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.288895 (E_RNA) where: Base-Base interactions energy: -349.525 where: short stacking energy: -128.659 Base-Backbone interact. energy: 0.068 local terms energy: -130.831430 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: -129.600 (S_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: 288 Temperature: 1.300000 Total energy: -542.769310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.769310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.769310 (E_RNA) where: Base-Base interactions energy: -297.567 where: short stacking energy: -126.442 Base-Backbone interact. energy: -0.479 local terms energy: -145.723488 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -566.075203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.075203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.475203 (E_RNA) where: Base-Base interactions energy: -305.013 where: short stacking energy: -111.366 Base-Backbone interact. energy: -0.906 local terms energy: -139.555983 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: -120.600 (S_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: 289 Temperature: 0.900000 Total energy: -813.952543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.952543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.752543 (E_RNA) where: Base-Base interactions energy: -491.688 where: short stacking energy: -181.586 Base-Backbone interact. energy: 5.514 local terms energy: -185.578289 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -787.471945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.471945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.471945 (E_RNA) where: Base-Base interactions energy: -466.780 where: short stacking energy: -176.666 Base-Backbone interact. energy: 0.667 local terms energy: -177.359217 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -762.703565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.703565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.503565 (E_RNA) where: Base-Base interactions energy: -445.643 where: short stacking energy: -171.172 Base-Backbone interact. energy: 0.135 local terms energy: -174.996035 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -721.866857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.866857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.466857 (E_RNA) where: Base-Base interactions energy: -412.746 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.802 local terms energy: -167.919353 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: -140.400 (S_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: 289 Temperature: 1.100000 Total energy: -720.031543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.031543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.031543 (E_RNA) where: Base-Base interactions energy: -414.529 where: short stacking energy: -148.008 Base-Backbone interact. energy: 3.218 local terms energy: -164.720192 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -32.218 Dist. restrs. and SS energy: -144.000 (S_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: 289 Temperature: 1.150000 Total energy: -719.423036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.423036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.623036 (E_RNA) where: Base-Base interactions energy: -413.088 where: short stacking energy: -166.965 Base-Backbone interact. energy: 0.776 local terms energy: -170.311149 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: -136.800 (S_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: 289 Temperature: 1.200000 Total energy: -674.274380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.274380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.474380 (E_RNA) where: Base-Base interactions energy: -381.779 where: short stacking energy: -150.424 Base-Backbone interact. energy: -0.267 local terms energy: -155.428232 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: -136.800 (S_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: -624.617071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.617071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.617071 (E_RNA) where: Base-Base interactions energy: -355.509 where: short stacking energy: -141.047 Base-Backbone interact. energy: -0.035 local terms energy: -143.072737 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -544.062972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.062972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.262972 (E_RNA) where: Base-Base interactions energy: -297.525 where: short stacking energy: -118.985 Base-Backbone interact. energy: 2.831 local terms energy: -139.569075 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -566.069327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.069327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.669327 (E_RNA) where: Base-Base interactions energy: -326.240 where: short stacking energy: -124.533 Base-Backbone interact. energy: 3.781 local terms energy: -130.210273 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: -113.400 (S_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: 290 Temperature: 0.900000 Total energy: -802.119405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.119405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.919405 (E_RNA) where: Base-Base interactions energy: -483.775 where: short stacking energy: -176.661 Base-Backbone interact. energy: 0.454 local terms energy: -176.598613 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -789.704032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.704032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.504032 (E_RNA) where: Base-Base interactions energy: -458.733 where: short stacking energy: -184.162 Base-Backbone interact. energy: -1.224 local terms energy: -187.547273 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: -142.200 (S_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: 290 Temperature: 1.000000 Total energy: -763.695146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.695146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.495146 (E_RNA) where: Base-Base interactions energy: -447.934 where: short stacking energy: -175.994 Base-Backbone interact. energy: 2.877 local terms energy: -176.438285 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -727.242592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.242592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.042592 (E_RNA) where: Base-Base interactions energy: -418.776 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.489 local terms energy: -165.776960 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: -142.200 (S_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: 290 Temperature: 1.100000 Total energy: -714.642271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.642271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.842270 (E_RNA) where: Base-Base interactions energy: -418.074 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.052 local terms energy: -159.715570 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: -136.800 (S_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: 290 Temperature: 1.150000 Total energy: -734.814377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.814377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.814377 (E_RNA) where: Base-Base interactions energy: -421.731 where: short stacking energy: -148.085 Base-Backbone interact. energy: -1.138 local terms energy: -167.945876 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: -144.000 (S_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: 290 Temperature: 1.200000 Total energy: -687.512629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.512629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.712629 (E_RNA) where: Base-Base interactions energy: -394.648 where: short stacking energy: -158.972 Base-Backbone interact. energy: -1.898 local terms energy: -154.166036 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -638.656261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.656261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.856261 (E_RNA) where: Base-Base interactions energy: -365.514 where: short stacking energy: -137.307 Base-Backbone interact. energy: -2.712 local terms energy: -142.630294 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -595.911968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.911968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.311968 (E_RNA) where: Base-Base interactions energy: -332.235 where: short stacking energy: -125.890 Base-Backbone interact. energy: -0.891 local terms energy: -142.185711 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: -120.600 (S_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: 290 Temperature: 1.350000 Total energy: -541.373467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.373467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.973467 (E_RNA) where: Base-Base interactions energy: -308.700 where: short stacking energy: -114.977 Base-Backbone interact. energy: -1.811 local terms energy: -126.462660 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: -104.400 (S_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: 291 Temperature: 0.900000 Total energy: -809.593645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.593645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.393645 (E_RNA) where: Base-Base interactions energy: -497.319 where: short stacking energy: -187.524 Base-Backbone interact. energy: 5.560 local terms energy: -175.634319 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: -142.200 (S_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: 291 Temperature: 0.950000 Total energy: -746.896781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.896781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.496781 (E_RNA) where: Base-Base interactions energy: -441.360 where: short stacking energy: -169.068 Base-Backbone interact. energy: -1.512 local terms energy: -172.625066 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -774.885380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.885380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.685380 (E_RNA) where: Base-Base interactions energy: -453.484 where: short stacking energy: -172.497 Base-Backbone interact. energy: -1.234 local terms energy: -177.967354 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -726.674782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.674782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.674782 (E_RNA) where: Base-Base interactions energy: -423.515 where: short stacking energy: -162.642 Base-Backbone interact. energy: -1.550 local terms energy: -166.609178 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -714.202783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.202783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.402783 (E_RNA) where: Base-Base interactions energy: -404.959 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.714 local terms energy: -171.728978 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: -136.800 (S_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: 291 Temperature: 1.150000 Total energy: -741.708777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.708777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.508777 (E_RNA) where: Base-Base interactions energy: -441.783 where: short stacking energy: -163.384 Base-Backbone interact. energy: 2.209 local terms energy: -159.934384 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: -142.200 (S_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: 291 Temperature: 1.200000 Total energy: -690.508916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.508916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.308916 (E_RNA) where: Base-Base interactions energy: -399.005 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.259 local terms energy: -158.044900 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: -133.200 (S_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: 291 Temperature: 1.250000 Total energy: -620.929616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.929616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.929616 (E_RNA) where: Base-Base interactions energy: -350.955 where: short stacking energy: -137.280 Base-Backbone interact. energy: -0.035 local terms energy: -143.939732 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: -126.000 (S_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: 291 Temperature: 1.300000 Total energy: -585.299770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.299770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.499770 (E_RNA) where: Base-Base interactions energy: -316.182 where: short stacking energy: -107.018 Base-Backbone interact. energy: -3.577 local terms energy: -146.741011 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: -118.800 (S_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: 291 Temperature: 1.350000 Total energy: -539.933270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.933270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.733270 (E_RNA) where: Base-Base interactions energy: -294.022 where: short stacking energy: -112.896 Base-Backbone interact. energy: 1.057 local terms energy: -131.767967 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -23.070 Dist. restrs. and SS energy: -115.200 (S_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: 292 Temperature: 0.900000 Total energy: -810.710725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.710725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.710725 (E_RNA) where: Base-Base interactions energy: -486.316 where: short stacking energy: -179.304 Base-Backbone interact. energy: 3.402 local terms energy: -183.796825 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: -144.000 (S_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: -751.978296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.978296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.978296 (E_RNA) where: Base-Base interactions energy: -421.669 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.183 local terms energy: -186.125583 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: -144.000 (S_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: 292 Temperature: 1.000000 Total energy: -778.211496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.211496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.811496 (E_RNA) where: Base-Base interactions energy: -459.845 where: short stacking energy: -173.444 Base-Backbone interact. energy: -1.789 local terms energy: -176.176950 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -730.048950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.048950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.848950 (E_RNA) where: Base-Base interactions energy: -420.066 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.630 local terms energy: -167.152296 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -755.753211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.753211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.953211 (E_RNA) where: Base-Base interactions energy: -449.266 where: short stacking energy: -165.109 Base-Backbone interact. energy: -1.805 local terms energy: -167.882250 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: -136.800 (S_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: 292 Temperature: 1.150000 Total energy: -717.997485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.997485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.197485 (E_RNA) where: Base-Base interactions energy: -415.325 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.555 local terms energy: -165.316839 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: -136.800 (S_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: 292 Temperature: 1.200000 Total energy: -686.465237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.465237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.665237 (E_RNA) where: Base-Base interactions energy: -386.701 where: short stacking energy: -157.309 Base-Backbone interact. energy: -1.016 local terms energy: -161.947967 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: -136.800 (S_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: -639.125857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.125857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.125857 (E_RNA) where: Base-Base interactions energy: -358.318 where: short stacking energy: -136.806 Base-Backbone interact. energy: -0.825 local terms energy: -153.982622 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: -126.000 (S_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: 292 Temperature: 1.300000 Total energy: -585.348896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.348896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.348896 (E_RNA) where: Base-Base interactions energy: -323.906 where: short stacking energy: -123.765 Base-Backbone interact. energy: 1.950 local terms energy: -137.393590 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: -126.000 (S_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: 292 Temperature: 1.350000 Total energy: -555.551270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.551270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.551270 (E_RNA) where: Base-Base interactions energy: -301.431 where: short stacking energy: -120.268 Base-Backbone interact. energy: -1.546 local terms energy: -135.574875 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: -117.000 (S_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: 293 Temperature: 0.900000 Total energy: -808.896660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.896660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.696660 (E_RNA) where: Base-Base interactions energy: -477.866 where: short stacking energy: -183.980 Base-Backbone interact. energy: 4.575 local terms energy: -193.405590 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -790.363276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.363276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.363276 (E_RNA) where: Base-Base interactions energy: -470.996 where: short stacking energy: -171.971 Base-Backbone interact. energy: -1.124 local terms energy: -174.243100 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: -144.000 (S_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: 293 Temperature: 1.000000 Total energy: -745.849094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.849094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.249094 (E_RNA) where: Base-Base interactions energy: -441.130 where: short stacking energy: -177.374 Base-Backbone interact. energy: 2.582 local terms energy: -168.701088 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -729.109813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.109813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.909813 (E_RNA) where: Base-Base interactions energy: -420.823 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.660 local terms energy: -165.426470 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -741.081612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.081612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.881612 (E_RNA) where: Base-Base interactions energy: -440.780 where: short stacking energy: -162.615 Base-Backbone interact. energy: 0.305 local terms energy: -158.406531 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: -142.200 (S_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: 293 Temperature: 1.150000 Total energy: -706.196801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.196801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.196801 (E_RNA) where: Base-Base interactions energy: -408.769 where: short stacking energy: -159.057 Base-Backbone interact. energy: -1.157 local terms energy: -161.271284 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: -135.000 (S_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: 293 Temperature: 1.200000 Total energy: -685.368705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.368705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.368705 (E_RNA) where: Base-Base interactions energy: -389.962 where: short stacking energy: -154.728 Base-Backbone interact. energy: 0.842 local terms energy: -161.248054 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -611.461741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.461741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.261741 (E_RNA) where: Base-Base interactions energy: -347.260 where: short stacking energy: -120.166 Base-Backbone interact. energy: 0.506 local terms energy: -140.508191 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -635.657237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.657237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.857237 (E_RNA) where: Base-Base interactions energy: -359.250 where: short stacking energy: -132.801 Base-Backbone interact. energy: 0.130 local terms energy: -148.737388 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: -127.800 (S_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: 293 Temperature: 1.350000 Total energy: -565.154667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.154667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.754667 (E_RNA) where: Base-Base interactions energy: -314.561 where: short stacking energy: -114.394 Base-Backbone interact. energy: 0.857 local terms energy: -138.049976 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: -113.400 (S_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: 294 Temperature: 0.900000 Total energy: -801.497268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.497268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.497268 (E_RNA) where: Base-Base interactions energy: -478.030 where: short stacking energy: -177.044 Base-Backbone interact. energy: 1.483 local terms energy: -180.950397 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -794.827504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.827504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.227504 (E_RNA) where: Base-Base interactions energy: -469.754 where: short stacking energy: -180.022 Base-Backbone interact. energy: -0.250 local terms energy: -186.223503 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: -138.600 (S_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: 294 Temperature: 1.000000 Total energy: -752.083952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.083952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.483952 (E_RNA) where: Base-Base interactions energy: -428.126 where: short stacking energy: -170.194 Base-Backbone interact. energy: -0.295 local terms energy: -185.062059 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -720.832026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.832026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.632026 (E_RNA) where: Base-Base interactions energy: -424.282 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.874 local terms energy: -153.475847 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: -142.200 (S_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: 294 Temperature: 1.100000 Total energy: -729.880553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.880553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.480553 (E_RNA) where: Base-Base interactions energy: -423.695 where: short stacking energy: -158.945 Base-Backbone interact. energy: 0.989 local terms energy: -166.773954 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: -140.400 (S_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: 294 Temperature: 1.150000 Total energy: -679.770120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.770120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.970120 (E_RNA) where: Base-Base interactions energy: -399.015 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.648 local terms energy: -143.307089 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -617.009050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.009050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.809050 (E_RNA) where: Base-Base interactions energy: -353.720 where: short stacking energy: -133.535 Base-Backbone interact. energy: 0.690 local terms energy: -139.779147 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: -124.200 (S_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: 294 Temperature: 1.250000 Total energy: -670.338165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.338165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.538165 (E_RNA) where: Base-Base interactions energy: -387.414 where: short stacking energy: -153.739 Base-Backbone interact. energy: 3.214 local terms energy: -149.338501 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -584.104352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.104352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.704352 (E_RNA) where: Base-Base interactions energy: -335.553 where: short stacking energy: -131.254 Base-Backbone interact. energy: 1.217 local terms energy: -127.367932 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: -122.400 (S_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: 294 Temperature: 1.350000 Total energy: -559.423790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.423790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.023790 (E_RNA) where: Base-Base interactions energy: -315.881 where: short stacking energy: -123.194 Base-Backbone interact. energy: -1.124 local terms energy: -129.018764 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: -113.400 (S_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: 295 Temperature: 0.900000 Total energy: -796.990231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.990231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.590231 (E_RNA) where: Base-Base interactions energy: -477.559 where: short stacking energy: -179.878 Base-Backbone interact. energy: -0.724 local terms energy: -178.307283 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: -140.400 (S_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: 295 Temperature: 0.950000 Total energy: -774.959165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.959165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.759165 (E_RNA) where: Base-Base interactions energy: -461.619 where: short stacking energy: -180.959 Base-Backbone interact. energy: -0.174 local terms energy: -170.966026 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -789.893576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.893576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.893576 (E_RNA) where: Base-Base interactions energy: -468.918 where: short stacking energy: -180.912 Base-Backbone interact. energy: -0.294 local terms energy: -176.681256 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -730.273293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.273293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.073293 (E_RNA) where: Base-Base interactions energy: -419.295 where: short stacking energy: -156.803 Base-Backbone interact. energy: -2.201 local terms energy: -166.576435 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -711.553383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.553383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.353383 (E_RNA) where: Base-Base interactions energy: -409.656 where: short stacking energy: -149.951 Base-Backbone interact. energy: 1.585 local terms energy: -161.282242 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: -142.200 (S_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: 295 Temperature: 1.150000 Total energy: -704.191175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.191175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.591175 (E_RNA) where: Base-Base interactions energy: -402.046 where: short stacking energy: -155.759 Base-Backbone interact. energy: -0.773 local terms energy: -162.772649 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -624.059561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.059561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.259561 (E_RNA) where: Base-Base interactions energy: -354.463 where: short stacking energy: -143.793 Base-Backbone interact. energy: 1.977 local terms energy: -152.773599 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -688.064564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.064564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.064564 (E_RNA) where: Base-Base interactions energy: -395.126 where: short stacking energy: -148.335 Base-Backbone interact. energy: -0.739 local terms energy: -148.199480 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -622.223754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.223754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.423754 (E_RNA) where: Base-Base interactions energy: -341.846 where: short stacking energy: -137.888 Base-Backbone interact. energy: 4.507 local terms energy: -157.084786 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: -127.800 (S_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: 295 Temperature: 1.350000 Total energy: -561.209975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.209975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.809975 (E_RNA) where: Base-Base interactions energy: -312.714 where: short stacking energy: -114.150 Base-Backbone interact. energy: 0.756 local terms energy: -135.852630 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: -113.400 (S_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: 296 Temperature: 0.900000 Total energy: -784.575755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.575755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.375755 (E_RNA) where: Base-Base interactions energy: -460.500 where: short stacking energy: -169.556 Base-Backbone interact. energy: -1.055 local terms energy: -180.821563 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: -142.200 (S_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: 296 Temperature: 0.950000 Total energy: -786.281382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.281382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.281382 (E_RNA) where: Base-Base interactions energy: -488.572 where: short stacking energy: -186.071 Base-Backbone interact. energy: 4.609 local terms energy: -158.318473 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: -144.000 (S_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: -784.566829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.566829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.566829 (E_RNA) where: Base-Base interactions energy: -464.198 where: short stacking energy: -176.638 Base-Backbone interact. energy: -1.423 local terms energy: -174.946222 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -721.254450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.254450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.054450 (E_RNA) where: Base-Base interactions energy: -414.892 where: short stacking energy: -153.742 Base-Backbone interact. energy: -0.867 local terms energy: -163.294835 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -704.407536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.407536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.607536 (E_RNA) where: Base-Base interactions energy: -402.378 where: short stacking energy: -156.258 Base-Backbone interact. energy: 2.666 local terms energy: -167.895140 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -710.727085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.727085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.127085 (E_RNA) where: Base-Base interactions energy: -415.890 where: short stacking energy: -151.779 Base-Backbone interact. energy: 0.908 local terms energy: -157.145149 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: -138.600 (S_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: 296 Temperature: 1.200000 Total energy: -710.935057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.935057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.935057 (E_RNA) where: Base-Base interactions energy: -401.123 where: short stacking energy: -143.685 Base-Backbone interact. energy: -2.369 local terms energy: -163.442784 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: -144.000 (S_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: 296 Temperature: 1.250000 Total energy: -593.804645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.804645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.404645 (E_RNA) where: Base-Base interactions energy: -323.586 where: short stacking energy: -127.379 Base-Backbone interact. energy: -2.817 local terms energy: -145.002352 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: -122.400 (S_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: 296 Temperature: 1.300000 Total energy: -597.742561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.742561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.542561 (E_RNA) where: Base-Base interactions energy: -334.512 where: short stacking energy: -148.429 Base-Backbone interact. energy: 1.038 local terms energy: -149.069210 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -584.664747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.664747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.264747 (E_RNA) where: Base-Base interactions energy: -340.096 where: short stacking energy: -125.509 Base-Backbone interact. energy: 0.713 local terms energy: -122.882247 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: -122.400 (S_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: 297 Temperature: 0.900000 Total energy: -782.674651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.674651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.474651 (E_RNA) where: Base-Base interactions energy: -458.063 where: short stacking energy: -164.226 Base-Backbone interact. energy: -1.485 local terms energy: -180.926310 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -798.169850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.169850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.569850 (E_RNA) where: Base-Base interactions energy: -463.288 where: short stacking energy: -175.759 Base-Backbone interact. energy: -2.219 local terms energy: -194.062012 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: -138.600 (S_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: 297 Temperature: 1.000000 Total energy: -763.501417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.501417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.301417 (E_RNA) where: Base-Base interactions energy: -457.873 where: short stacking energy: -169.037 Base-Backbone interact. energy: -1.055 local terms energy: -162.373320 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -733.577188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.577188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.977188 (E_RNA) where: Base-Base interactions energy: -420.239 where: short stacking energy: -173.911 Base-Backbone interact. energy: 0.545 local terms energy: -175.283646 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: -138.600 (S_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: 297 Temperature: 1.100000 Total energy: -697.122346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.122346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.922346 (E_RNA) where: Base-Base interactions energy: -402.710 where: short stacking energy: -140.962 Base-Backbone interact. energy: -1.005 local terms energy: -151.207441 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: -142.200 (S_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: 297 Temperature: 1.150000 Total energy: -730.980093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.980093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.380093 (E_RNA) where: Base-Base interactions energy: -432.211 where: short stacking energy: -158.698 Base-Backbone interact. energy: -3.432 local terms energy: -156.737195 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -682.093108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.093108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.893108 (E_RNA) where: Base-Base interactions energy: -392.242 where: short stacking energy: -150.334 Base-Backbone interact. energy: 2.490 local terms energy: -150.141969 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -601.154771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.154771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.354771 (E_RNA) where: Base-Base interactions energy: -336.949 where: short stacking energy: -128.106 Base-Backbone interact. energy: -0.489 local terms energy: -144.916546 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: -118.800 (S_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: 297 Temperature: 1.300000 Total energy: -587.645628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.645628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.045628 (E_RNA) where: Base-Base interactions energy: -333.536 where: short stacking energy: -133.486 Base-Backbone interact. energy: -0.110 local terms energy: -133.398762 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -588.563947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.563947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.163947 (E_RNA) where: Base-Base interactions energy: -331.069 where: short stacking energy: -126.041 Base-Backbone interact. energy: 0.097 local terms energy: -135.192786 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -804.966475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.966475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.966475 (E_RNA) where: Base-Base interactions energy: -484.663 where: short stacking energy: -184.081 Base-Backbone interact. energy: -1.570 local terms energy: -174.733708 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: -144.000 (S_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: 298 Temperature: 0.950000 Total energy: -784.253421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.253421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.853421 (E_RNA) where: Base-Base interactions energy: -465.811 where: short stacking energy: -166.981 Base-Backbone interact. energy: -1.104 local terms energy: -176.938273 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: -140.400 (S_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: 298 Temperature: 1.000000 Total energy: -765.095130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.095130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.095130 (E_RNA) where: Base-Base interactions energy: -456.276 where: short stacking energy: -168.634 Base-Backbone interact. energy: 1.303 local terms energy: -166.121915 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: -144.000 (S_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: 298 Temperature: 1.050000 Total energy: -729.843685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.843685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.643685 (E_RNA) where: Base-Base interactions energy: -436.512 where: short stacking energy: -175.887 Base-Backbone interact. energy: -0.881 local terms energy: -159.250729 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: -133.200 (S_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: 298 Temperature: 1.100000 Total energy: -701.922088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.922088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.122088 (E_RNA) where: Base-Base interactions energy: -402.350 where: short stacking energy: -152.452 Base-Backbone interact. energy: -0.421 local terms energy: -162.351529 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: -136.800 (S_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: 298 Temperature: 1.150000 Total energy: -718.537194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.537194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.337194 (E_RNA) where: Base-Base interactions energy: -409.633 where: short stacking energy: -152.742 Base-Backbone interact. energy: -0.878 local terms energy: -165.825338 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -671.153303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.153303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.553303 (E_RNA) where: Base-Base interactions energy: -384.895 where: short stacking energy: -147.892 Base-Backbone interact. energy: 0.566 local terms energy: -148.223966 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -594.490865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.490865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.090865 (E_RNA) where: Base-Base interactions energy: -342.291 where: short stacking energy: -128.131 Base-Backbone interact. energy: 1.786 local terms energy: -140.585989 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -612.198686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.198686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.198686 (E_RNA) where: Base-Base interactions energy: -349.331 where: short stacking energy: -142.814 Base-Backbone interact. energy: 0.819 local terms energy: -137.686865 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: -126.000 (S_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: 298 Temperature: 1.350000 Total energy: -582.730462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.730462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.130462 (E_RNA) where: Base-Base interactions energy: -321.297 where: short stacking energy: -125.049 Base-Backbone interact. energy: 0.546 local terms energy: -141.379820 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -804.625749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.625749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.625749 (E_RNA) where: Base-Base interactions energy: -472.624 where: short stacking energy: -180.840 Base-Backbone interact. energy: -1.610 local terms energy: -186.391568 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: -144.000 (S_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: 299 Temperature: 0.950000 Total energy: -781.220870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.220870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.620870 (E_RNA) where: Base-Base interactions energy: -456.349 where: short stacking energy: -174.721 Base-Backbone interact. energy: -2.541 local terms energy: -183.731054 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: -138.600 (S_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: 299 Temperature: 1.000000 Total energy: -775.678338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.678338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.478338 (E_RNA) where: Base-Base interactions energy: -442.882 where: short stacking energy: -170.197 Base-Backbone interact. energy: -1.217 local terms energy: -189.379156 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: -142.200 (S_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: 299 Temperature: 1.050000 Total energy: -741.745659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.745659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.145659 (E_RNA) where: Base-Base interactions energy: -422.236 where: short stacking energy: -163.099 Base-Backbone interact. energy: -2.114 local terms energy: -178.795627 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: -138.600 (S_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: 299 Temperature: 1.100000 Total energy: -693.499310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.499310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.499310 (E_RNA) where: Base-Base interactions energy: -392.536 where: short stacking energy: -146.929 Base-Backbone interact. energy: 0.809 local terms energy: -166.772746 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: -135.000 (S_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: 299 Temperature: 1.150000 Total energy: -704.055254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.055254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.855254 (E_RNA) where: Base-Base interactions energy: -407.171 where: short stacking energy: -161.805 Base-Backbone interact. energy: -1.178 local terms energy: -153.505773 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -670.297336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.297336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.297336 (E_RNA) where: Base-Base interactions energy: -384.594 where: short stacking energy: -146.621 Base-Backbone interact. energy: 1.381 local terms energy: -152.084762 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -610.798237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.798237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.798237 (E_RNA) where: Base-Base interactions energy: -347.591 where: short stacking energy: -136.716 Base-Backbone interact. energy: -0.714 local terms energy: -145.492408 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -621.211849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.211849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.611849 (E_RNA) where: Base-Base interactions energy: -349.712 where: short stacking energy: -134.800 Base-Backbone interact. energy: 1.360 local terms energy: -143.260477 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: -129.600 (S_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: 299 Temperature: 1.350000 Total energy: -574.074862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.074862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.874862 (E_RNA) where: Base-Base interactions energy: -328.194 where: short stacking energy: -123.802 Base-Backbone interact. energy: 1.641 local terms energy: -132.321543 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -797.875472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.875472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.475472 (E_RNA) where: Base-Base interactions energy: -472.657 where: short stacking energy: -182.303 Base-Backbone interact. energy: -1.142 local terms energy: -183.675761 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: -140.400 (S_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: 300 Temperature: 0.950000 Total energy: -781.686934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.686934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.486934 (E_RNA) where: Base-Base interactions energy: -459.792 where: short stacking energy: -169.217 Base-Backbone interact. energy: -2.205 local terms energy: -177.490050 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: -142.200 (S_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: 300 Temperature: 1.000000 Total energy: -780.422916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.422916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.222916 (E_RNA) where: Base-Base interactions energy: -465.441 where: short stacking energy: -175.943 Base-Backbone interact. energy: -1.341 local terms energy: -171.441609 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: -142.200 (S_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: 300 Temperature: 1.050000 Total energy: -723.728523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.728523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.728523 (E_RNA) where: Base-Base interactions energy: -423.119 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.172 local terms energy: -165.437789 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: -135.000 (S_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: 300 Temperature: 1.100000 Total energy: -702.472321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.472321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.272321 (E_RNA) where: Base-Base interactions energy: -395.910 where: short stacking energy: -152.296 Base-Backbone interact. energy: -2.100 local terms energy: -162.262573 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: -142.200 (S_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: 300 Temperature: 1.150000 Total energy: -699.281208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.281208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.881208 (E_RNA) where: Base-Base interactions energy: -399.989 where: short stacking energy: -154.689 Base-Backbone interact. energy: 1.170 local terms energy: -160.061934 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -684.158110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.158110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.558110 (E_RNA) where: Base-Base interactions energy: -388.045 where: short stacking energy: -145.962 Base-Backbone interact. energy: 0.013 local terms energy: -157.526414 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -613.812859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.812859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.612859 (E_RNA) where: Base-Base interactions energy: -351.620 where: short stacking energy: -127.642 Base-Backbone interact. energy: 0.450 local terms energy: -138.443026 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -592.765838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.765838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.765838 (E_RNA) where: Base-Base interactions energy: -322.572 where: short stacking energy: -121.960 Base-Backbone interact. energy: 0.932 local terms energy: -154.125879 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: -117.000 (S_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: 300 Temperature: 1.350000 Total energy: -562.402579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.402579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.802579 (E_RNA) where: Base-Base interactions energy: -305.840 where: short stacking energy: -115.756 Base-Backbone interact. energy: 0.522 local terms energy: -136.484340 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -803.374070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.374070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.374070 (E_RNA) where: Base-Base interactions energy: -476.626 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.544 local terms energy: -182.203992 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: -144.000 (S_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: 301 Temperature: 0.950000 Total energy: -789.520840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.520840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.520840 (E_RNA) where: Base-Base interactions energy: -458.143 where: short stacking energy: -178.642 Base-Backbone interact. energy: -1.086 local terms energy: -186.291652 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: -144.000 (S_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: 301 Temperature: 1.000000 Total energy: -758.575021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.575021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.975021 (E_RNA) where: Base-Base interactions energy: -437.983 where: short stacking energy: -163.358 Base-Backbone interact. energy: -1.938 local terms energy: -180.054663 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: -138.600 (S_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: 301 Temperature: 1.050000 Total energy: -701.043335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.043335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.243335 (E_RNA) where: Base-Base interactions energy: -407.156 where: short stacking energy: -152.843 Base-Backbone interact. energy: -0.417 local terms energy: -156.670225 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: -136.800 (S_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: 301 Temperature: 1.100000 Total energy: -712.785265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.785265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.385265 (E_RNA) where: Base-Base interactions energy: -399.196 where: short stacking energy: -164.910 Base-Backbone interact. energy: -1.434 local terms energy: -171.755034 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: -140.400 (S_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: 301 Temperature: 1.150000 Total energy: -695.096858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.096858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.296858 (E_RNA) where: Base-Base interactions energy: -405.275 where: short stacking energy: -158.714 Base-Backbone interact. energy: -0.277 local terms energy: -152.744308 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -682.758101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.758101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.758101 (E_RNA) where: Base-Base interactions energy: -399.759 where: short stacking energy: -148.195 Base-Backbone interact. energy: -0.776 local terms energy: -147.222442 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: -135.000 (S_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: 301 Temperature: 1.250000 Total energy: -598.018054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.018054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.818054 (E_RNA) where: Base-Base interactions energy: -333.646 where: short stacking energy: -139.335 Base-Backbone interact. energy: -0.762 local terms energy: -148.410786 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: -115.200 (S_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: 301 Temperature: 1.300000 Total energy: -594.461686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.461686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.861686 (E_RNA) where: Base-Base interactions energy: -337.759 where: short stacking energy: -114.175 Base-Backbone interact. energy: -0.455 local terms energy: -135.648251 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: -120.600 (S_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: 301 Temperature: 1.350000 Total energy: -548.462852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.462852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.262852 (E_RNA) where: Base-Base interactions energy: -302.724 where: short stacking energy: -106.384 Base-Backbone interact. energy: -1.726 local terms energy: -128.812918 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: -115.200 (S_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: 302 Temperature: 0.900000 Total energy: -801.224481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.224481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.224481 (E_RNA) where: Base-Base interactions energy: -474.253 where: short stacking energy: -176.793 Base-Backbone interact. energy: -1.801 local terms energy: -181.170382 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -791.571095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.571095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.371095 (E_RNA) where: Base-Base interactions energy: -463.379 where: short stacking energy: -170.860 Base-Backbone interact. energy: -0.635 local terms energy: -185.357025 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: -142.200 (S_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: 302 Temperature: 1.000000 Total energy: -771.400878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.400878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.200878 (E_RNA) where: Base-Base interactions energy: -437.085 where: short stacking energy: -165.563 Base-Backbone interact. energy: -1.074 local terms energy: -191.041111 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: -142.200 (S_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: 302 Temperature: 1.050000 Total energy: -723.109354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.109354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.109354 (E_RNA) where: Base-Base interactions energy: -415.148 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.571 local terms energy: -163.389953 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: -144.000 (S_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: 302 Temperature: 1.100000 Total energy: -718.343913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.343913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743913 (E_RNA) where: Base-Base interactions energy: -410.275 where: short stacking energy: -168.270 Base-Backbone interact. energy: -1.212 local terms energy: -168.257144 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: -138.600 (S_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: 302 Temperature: 1.150000 Total energy: -694.122408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.122408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.522408 (E_RNA) where: Base-Base interactions energy: -389.343 where: short stacking energy: -156.811 Base-Backbone interact. energy: 3.899 local terms energy: -170.078547 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -670.895592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.895592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.895592 (E_RNA) where: Base-Base interactions energy: -398.972 where: short stacking energy: -151.241 Base-Backbone interact. energy: 2.375 local terms energy: -148.299062 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: -126.000 (S_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: 302 Temperature: 1.250000 Total energy: -594.947686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.947686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.547686 (E_RNA) where: Base-Base interactions energy: -324.102 where: short stacking energy: -132.447 Base-Backbone interact. energy: -0.524 local terms energy: -156.922083 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -589.851247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.851247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.451247 (E_RNA) where: Base-Base interactions energy: -333.852 where: short stacking energy: -135.934 Base-Backbone interact. energy: -0.025 local terms energy: -133.574306 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: -122.400 (S_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: 302 Temperature: 1.350000 Total energy: -555.307374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.307374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.707374 (E_RNA) where: Base-Base interactions energy: -318.087 where: short stacking energy: -124.777 Base-Backbone interact. energy: 1.644 local terms energy: -118.263881 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: -120.600 (S_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: 303 Temperature: 0.900000 Total energy: -799.838112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.838112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.838112 (E_RNA) where: Base-Base interactions energy: -478.108 where: short stacking energy: -177.816 Base-Backbone interact. energy: -1.615 local terms energy: -176.115714 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -786.529345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.529345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.329345 (E_RNA) where: Base-Base interactions energy: -464.785 where: short stacking energy: -176.780 Base-Backbone interact. energy: -1.100 local terms energy: -178.443884 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: -142.200 (S_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: 303 Temperature: 1.000000 Total energy: -759.830461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.830461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.030461 (E_RNA) where: Base-Base interactions energy: -451.550 where: short stacking energy: -174.243 Base-Backbone interact. energy: 1.442 local terms energy: -172.922479 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: -136.800 (S_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: -728.751337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.751337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.551337 (E_RNA) where: Base-Base interactions energy: -412.725 where: short stacking energy: -151.141 Base-Backbone interact. energy: -1.432 local terms energy: -172.394300 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: -142.200 (S_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: 303 Temperature: 1.100000 Total energy: -733.046867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.046867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646867 (E_RNA) where: Base-Base interactions energy: -417.822 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.566 local terms energy: -174.259476 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: -140.400 (S_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: 303 Temperature: 1.150000 Total energy: -694.919221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.919221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.519221 (E_RNA) where: Base-Base interactions energy: -397.413 where: short stacking energy: -149.169 Base-Backbone interact. energy: 0.011 local terms energy: -157.117092 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -675.166010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.166010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.766010 (E_RNA) where: Base-Base interactions energy: -382.568 where: short stacking energy: -145.960 Base-Backbone interact. energy: 0.140 local terms energy: -152.337447 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: -140.400 (S_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: 303 Temperature: 1.250000 Total energy: -604.379813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.379813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.179813 (E_RNA) where: Base-Base interactions energy: -351.007 where: short stacking energy: -126.209 Base-Backbone interact. energy: -0.440 local terms energy: -137.733023 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -560.462349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.462349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.462349 (E_RNA) where: Base-Base interactions energy: -291.828 where: short stacking energy: -108.883 Base-Backbone interact. energy: 0.419 local terms energy: -152.052938 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: -117.000 (S_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: 303 Temperature: 1.350000 Total energy: -548.134337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.134337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.934337 (E_RNA) where: Base-Base interactions energy: -314.844 where: short stacking energy: -105.298 Base-Backbone interact. energy: 3.056 local terms energy: -130.147035 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -799.303290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.303290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.303290 (E_RNA) where: Base-Base interactions energy: -462.714 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.967 local terms energy: -191.622294 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: -144.000 (S_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: 304 Temperature: 0.950000 Total energy: -799.282822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.282822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.282822 (E_RNA) where: Base-Base interactions energy: -468.592 where: short stacking energy: -164.339 Base-Backbone interact. energy: -1.317 local terms energy: -185.373997 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: -144.000 (S_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: 304 Temperature: 1.000000 Total energy: -749.521580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.521580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.521580 (E_RNA) where: Base-Base interactions energy: -437.477 where: short stacking energy: -164.174 Base-Backbone interact. energy: -1.079 local terms energy: -175.966041 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: -135.000 (S_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: 304 Temperature: 1.050000 Total energy: -733.017421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.017421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.017421 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.987 local terms energy: -149.630011 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: -144.000 (S_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: 304 Temperature: 1.100000 Total energy: -711.385468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.385468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.985468 (E_RNA) where: Base-Base interactions energy: -418.388 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.430 local terms energy: -152.167457 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: -140.400 (S_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: 304 Temperature: 1.150000 Total energy: -708.521139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.521139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.121139 (E_RNA) where: Base-Base interactions energy: -405.229 where: short stacking energy: -168.527 Base-Backbone interact. energy: -1.389 local terms energy: -161.502845 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -672.585154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.585154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.785154 (E_RNA) where: Base-Base interactions energy: -381.057 where: short stacking energy: -153.560 Base-Backbone interact. energy: -0.032 local terms energy: -154.695785 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: -136.800 (S_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: 304 Temperature: 1.250000 Total energy: -618.893940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.893940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.693940 (E_RNA) where: Base-Base interactions energy: -357.778 where: short stacking energy: -138.713 Base-Backbone interact. energy: -2.211 local terms energy: -134.705551 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: -124.200 (S_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: 304 Temperature: 1.300000 Total energy: -569.163951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.163951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.363951 (E_RNA) where: Base-Base interactions energy: -328.786 where: short stacking energy: -127.081 Base-Backbone interact. energy: 1.597 local terms energy: -123.174705 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -549.097490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.097490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.097490 (E_RNA) where: Base-Base interactions energy: -314.515 where: short stacking energy: -121.035 Base-Backbone interact. energy: 10.592 local terms energy: -128.174417 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -795.325913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.325913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.325913 (E_RNA) where: Base-Base interactions energy: -472.272 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.848 local terms energy: -178.206721 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: -144.000 (S_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: 305 Temperature: 0.950000 Total energy: -786.149199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.149199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.549199 (E_RNA) where: Base-Base interactions energy: -460.641 where: short stacking energy: -172.361 Base-Backbone interact. energy: -1.647 local terms energy: -185.261560 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: -138.600 (S_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: -765.835854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.835854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.635854 (E_RNA) where: Base-Base interactions energy: -459.543 where: short stacking energy: -163.393 Base-Backbone interact. energy: 1.156 local terms energy: -174.248772 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -718.205534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.205534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.205534 (E_RNA) where: Base-Base interactions energy: -405.264 where: short stacking energy: -149.783 Base-Backbone interact. energy: -1.359 local terms energy: -167.582436 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: -144.000 (S_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: 305 Temperature: 1.100000 Total energy: -714.422918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.422918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.422918 (E_RNA) where: Base-Base interactions energy: -422.764 where: short stacking energy: -160.851 Base-Backbone interact. energy: 1.942 local terms energy: -158.601006 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -708.584589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.584589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.184589 (E_RNA) where: Base-Base interactions energy: -421.742 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.889 local terms energy: -154.553295 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: -131.400 (S_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: 305 Temperature: 1.200000 Total energy: -705.003505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.003505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.003505 (E_RNA) where: Base-Base interactions energy: -393.244 where: short stacking energy: -152.373 Base-Backbone interact. energy: -1.535 local terms energy: -166.224992 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: -144.000 (S_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: 305 Temperature: 1.250000 Total energy: -593.155997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.155997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.155997 (E_RNA) where: Base-Base interactions energy: -343.527 where: short stacking energy: -130.102 Base-Backbone interact. energy: -0.542 local terms energy: -132.086948 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: -117.000 (S_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: 305 Temperature: 1.300000 Total energy: -573.927040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.927040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.927040 (E_RNA) where: Base-Base interactions energy: -310.452 where: short stacking energy: -115.942 Base-Backbone interact. energy: 1.076 local terms energy: -147.551589 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -560.565656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.565656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.565656 (E_RNA) where: Base-Base interactions energy: -312.126 where: short stacking energy: -121.538 Base-Backbone interact. energy: -0.039 local terms energy: -131.400848 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -802.462758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.462758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.262758 (E_RNA) where: Base-Base interactions energy: -476.232 where: short stacking energy: -189.085 Base-Backbone interact. energy: -1.080 local terms energy: -182.950506 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: -142.200 (S_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: 306 Temperature: 0.950000 Total energy: -786.191107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.191107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.191107 (E_RNA) where: Base-Base interactions energy: -462.243 where: short stacking energy: -175.809 Base-Backbone interact. energy: 0.722 local terms energy: -180.670130 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: -144.000 (S_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: 306 Temperature: 1.000000 Total energy: -745.725896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.725896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.925896 (E_RNA) where: Base-Base interactions energy: -439.642 where: short stacking energy: -169.013 Base-Backbone interact. energy: 0.460 local terms energy: -169.744110 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -719.725325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.725325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.725325 (E_RNA) where: Base-Base interactions energy: -402.591 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.788 local terms energy: -181.346081 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -702.865850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.865850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.665850 (E_RNA) where: Base-Base interactions energy: -401.859 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.794 local terms energy: -167.012956 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: -133.200 (S_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: 306 Temperature: 1.150000 Total energy: -700.812537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.812537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.212537 (E_RNA) where: Base-Base interactions energy: -406.783 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.993 local terms energy: -154.437352 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: -138.600 (S_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: 306 Temperature: 1.200000 Total energy: -703.625040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.625040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.625040 (E_RNA) where: Base-Base interactions energy: -418.474 where: short stacking energy: -160.319 Base-Backbone interact. energy: -1.337 local terms energy: -139.813603 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: -144.000 (S_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: 306 Temperature: 1.250000 Total energy: -579.365158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.365158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.965158 (E_RNA) where: Base-Base interactions energy: -320.205 where: short stacking energy: -119.671 Base-Backbone interact. energy: -0.005 local terms energy: -136.755198 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -598.424114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.424114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.224114 (E_RNA) where: Base-Base interactions energy: -325.320 where: short stacking energy: -136.923 Base-Backbone interact. energy: -1.588 local terms energy: -156.315598 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -531.402463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.402463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.002463 (E_RNA) where: Base-Base interactions energy: -299.263 where: short stacking energy: -95.497 Base-Backbone interact. energy: -0.527 local terms energy: -118.212579 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -807.429043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.429043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.029043 (E_RNA) where: Base-Base interactions energy: -487.088 where: short stacking energy: -188.194 Base-Backbone interact. energy: -1.241 local terms energy: -178.699938 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: -140.400 (S_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: 307 Temperature: 0.950000 Total energy: -789.254485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.254485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.254485 (E_RNA) where: Base-Base interactions energy: -470.142 where: short stacking energy: -172.415 Base-Backbone interact. energy: -0.990 local terms energy: -174.122357 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: -144.000 (S_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: 307 Temperature: 1.000000 Total energy: -766.764827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.764827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.364827 (E_RNA) where: Base-Base interactions energy: -453.740 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.791 local terms energy: -171.834366 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -741.664273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.664273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.664273 (E_RNA) where: Base-Base interactions energy: -435.475 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.514 local terms energy: -161.675277 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -708.618086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.618086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.618086 (E_RNA) where: Base-Base interactions energy: -407.959 where: short stacking energy: -162.670 Base-Backbone interact. energy: 0.098 local terms energy: -165.756666 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: -135.000 (S_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: 307 Temperature: 1.150000 Total energy: -714.018039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.018039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.618039 (E_RNA) where: Base-Base interactions energy: -413.338 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.534 local terms energy: -159.745668 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -705.178919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.178919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.978919 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.887 local terms energy: -152.565202 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: -142.200 (S_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: 307 Temperature: 1.250000 Total energy: -584.448190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.448190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.848190 (E_RNA) where: Base-Base interactions energy: -315.887 where: short stacking energy: -122.133 Base-Backbone interact. energy: -1.572 local terms energy: -146.389174 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -591.476263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.476263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.476263 (E_RNA) where: Base-Base interactions energy: -333.153 where: short stacking energy: -124.179 Base-Backbone interact. energy: 1.821 local terms energy: -143.144136 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -542.398399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.398399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.198399 (E_RNA) where: Base-Base interactions energy: -304.400 where: short stacking energy: -118.346 Base-Backbone interact. energy: 1.142 local terms energy: -132.939901 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: -106.200 (S_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: 308 Temperature: 0.900000 Total energy: -794.100395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.100395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.100395 (E_RNA) where: Base-Base interactions energy: -463.598 where: short stacking energy: -174.283 Base-Backbone interact. energy: -1.531 local terms energy: -184.971330 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -789.271853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.271853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.871853 (E_RNA) where: Base-Base interactions energy: -472.498 where: short stacking energy: -186.707 Base-Backbone interact. energy: -0.878 local terms energy: -175.495205 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: -140.400 (S_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: 308 Temperature: 1.000000 Total energy: -769.289512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.289512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.089512 (E_RNA) where: Base-Base interactions energy: -450.567 where: short stacking energy: -173.518 Base-Backbone interact. energy: -0.644 local terms energy: -175.878953 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -743.760070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.760070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.760070 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -167.768 Base-Backbone interact. energy: -2.006 local terms energy: -171.501079 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -694.288222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.288222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.688222 (E_RNA) where: Base-Base interactions energy: -413.329 where: short stacking energy: -168.321 Base-Backbone interact. energy: 0.382 local terms energy: -151.741489 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: -129.600 (S_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: 308 Temperature: 1.150000 Total energy: -694.226718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.226718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.426718 (E_RNA) where: Base-Base interactions energy: -396.223 where: short stacking energy: -153.882 Base-Backbone interact. energy: -0.083 local terms energy: -161.120881 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: -136.800 (S_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: 308 Temperature: 1.200000 Total energy: -683.501142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.501142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.501142 (E_RNA) where: Base-Base interactions energy: -400.227 where: short stacking energy: -157.525 Base-Backbone interact. energy: -1.210 local terms energy: -147.063801 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: -135.000 (S_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: 308 Temperature: 1.250000 Total energy: -596.389951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.389951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.589951 (E_RNA) where: Base-Base interactions energy: -335.456 where: short stacking energy: -122.764 Base-Backbone interact. energy: -0.354 local terms energy: -141.780140 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -572.378144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.378144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.578144 (E_RNA) where: Base-Base interactions energy: -328.650 where: short stacking energy: -120.858 Base-Backbone interact. energy: -1.955 local terms energy: -131.973498 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -577.866180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.866180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.466180 (E_RNA) where: Base-Base interactions energy: -328.715 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.424 local terms energy: -126.327023 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: -122.400 (S_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: 309 Temperature: 0.900000 Total energy: -791.590601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.590601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.790601 (E_RNA) where: Base-Base interactions energy: -473.979 where: short stacking energy: -169.223 Base-Backbone interact. energy: -1.112 local terms energy: -179.699924 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -800.520645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.520645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.520645 (E_RNA) where: Base-Base interactions energy: -477.216 where: short stacking energy: -180.778 Base-Backbone interact. energy: -0.220 local terms energy: -179.084710 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: -144.000 (S_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: 309 Temperature: 1.000000 Total energy: -761.966857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.966857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.966857 (E_RNA) where: Base-Base interactions energy: -440.156 where: short stacking energy: -154.437 Base-Backbone interact. energy: -1.152 local terms energy: -176.659164 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -742.705945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.705945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.305945 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -166.369 Base-Backbone interact. energy: -2.483 local terms energy: -167.395771 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -701.519424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.519424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.919424 (E_RNA) where: Base-Base interactions energy: -412.946 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.621 local terms energy: -158.352720 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: -129.600 (S_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: 309 Temperature: 1.150000 Total energy: -705.243122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.243122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.043122 (E_RNA) where: Base-Base interactions energy: -405.756 where: short stacking energy: -168.670 Base-Backbone interact. energy: -1.005 local terms energy: -156.281883 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -675.465070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.465070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.665070 (E_RNA) where: Base-Base interactions energy: -384.187 where: short stacking energy: -143.283 Base-Backbone interact. energy: -0.261 local terms energy: -154.216998 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: -136.800 (S_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: 309 Temperature: 1.250000 Total energy: -543.045142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.045142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.045142 (E_RNA) where: Base-Base interactions energy: -310.856 where: short stacking energy: -120.487 Base-Backbone interact. energy: -0.560 local terms energy: -123.629566 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -23.096 Dist. restrs. and SS energy: -108.000 (S_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: 309 Temperature: 1.300000 Total energy: -593.882335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.882335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.482335 (E_RNA) where: Base-Base interactions energy: -336.067 where: short stacking energy: -132.689 Base-Backbone interact. energy: 5.536 local terms energy: -140.950747 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -584.196994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.196994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.196994 (E_RNA) where: Base-Base interactions energy: -321.933 where: short stacking energy: -124.983 Base-Backbone interact. energy: -1.803 local terms energy: -143.461126 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -803.286468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.286468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.286468 (E_RNA) where: Base-Base interactions energy: -472.119 where: short stacking energy: -184.634 Base-Backbone interact. energy: -1.163 local terms energy: -186.003674 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: -144.000 (S_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: 310 Temperature: 0.950000 Total energy: -773.021903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.021903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.821903 (E_RNA) where: Base-Base interactions energy: -458.257 where: short stacking energy: -167.659 Base-Backbone interact. energy: 0.449 local terms energy: -173.013768 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: -142.200 (S_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: 310 Temperature: 1.000000 Total energy: -743.019563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.019563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.419563 (E_RNA) where: Base-Base interactions energy: -437.275 where: short stacking energy: -167.577 Base-Backbone interact. energy: 0.241 local terms energy: -167.385546 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -767.551695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.551695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.951695 (E_RNA) where: Base-Base interactions energy: -443.593 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.528 local terms energy: -184.830959 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: -138.600 (S_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: 310 Temperature: 1.100000 Total energy: -721.287012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.287012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.087012 (E_RNA) where: Base-Base interactions energy: -427.019 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.964 local terms energy: -160.104541 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -691.807539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.807539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.607539 (E_RNA) where: Base-Base interactions energy: -387.268 where: short stacking energy: -151.148 Base-Backbone interact. energy: -0.403 local terms energy: -170.936237 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: -133.200 (S_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: 310 Temperature: 1.200000 Total energy: -694.776869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.776869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.176869 (E_RNA) where: Base-Base interactions energy: -393.566 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.901 local terms energy: -161.710004 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: -138.600 (S_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: 310 Temperature: 1.250000 Total energy: -587.143719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.143719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.943719 (E_RNA) where: Base-Base interactions energy: -328.220 where: short stacking energy: -124.364 Base-Backbone interact. energy: -0.736 local terms energy: -142.987141 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -593.473515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.473515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.473515 (E_RNA) where: Base-Base interactions energy: -332.437 where: short stacking energy: -132.511 Base-Backbone interact. energy: 1.039 local terms energy: -136.075571 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: -126.000 (S_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: 310 Temperature: 1.350000 Total energy: -579.468860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.468860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.268860 (E_RNA) where: Base-Base interactions energy: -323.243 where: short stacking energy: -124.950 Base-Backbone interact. energy: -0.491 local terms energy: -140.534735 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -803.208647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.208647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.808647 (E_RNA) where: Base-Base interactions energy: -477.319 where: short stacking energy: -184.281 Base-Backbone interact. energy: -1.684 local terms energy: -183.805975 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: -140.400 (S_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: 311 Temperature: 0.950000 Total energy: -761.338356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.338356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.138356 (E_RNA) where: Base-Base interactions energy: -440.685 where: short stacking energy: -177.593 Base-Backbone interact. energy: -0.775 local terms energy: -177.678787 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: -142.200 (S_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: 311 Temperature: 1.000000 Total energy: -728.597074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.597074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.397074 (E_RNA) where: Base-Base interactions energy: -405.445 where: short stacking energy: -164.636 Base-Backbone interact. energy: -1.234 local terms energy: -179.718369 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -746.076198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.076198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.876198 (E_RNA) where: Base-Base interactions energy: -446.115 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.470 local terms energy: -157.291774 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: -142.200 (S_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: 311 Temperature: 1.100000 Total energy: -723.474240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.474240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.674240 (E_RNA) where: Base-Base interactions energy: -420.459 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.866 local terms energy: -165.349504 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: -136.800 (S_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: 311 Temperature: 1.150000 Total energy: -687.885146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.885146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.685146 (E_RNA) where: Base-Base interactions energy: -392.761 where: short stacking energy: -151.836 Base-Backbone interact. energy: -0.863 local terms energy: -161.061648 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -690.898457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.898457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.898457 (E_RNA) where: Base-Base interactions energy: -401.467 where: short stacking energy: -154.650 Base-Backbone interact. energy: -1.523 local terms energy: -152.909122 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -30.329 Dist. restrs. and SS energy: -135.000 (S_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: 311 Temperature: 1.250000 Total energy: -612.625422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.625422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.825422 (E_RNA) where: Base-Base interactions energy: -345.893 where: short stacking energy: -139.483 Base-Backbone interact. energy: -0.179 local terms energy: -147.753173 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -561.436036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.436036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.436036 (E_RNA) where: Base-Base interactions energy: -313.674 where: short stacking energy: -112.240 Base-Backbone interact. energy: -0.799 local terms energy: -129.963147 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: -117.000 (S_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: 311 Temperature: 1.350000 Total energy: -583.611490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.611490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.211490 (E_RNA) where: Base-Base interactions energy: -333.138 where: short stacking energy: -126.936 Base-Backbone interact. energy: 4.366 local terms energy: -141.439256 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -31.587 Dist. restrs. and SS energy: -113.400 (S_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: 312 Temperature: 0.900000 Total energy: -789.361455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.361455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.961455 (E_RNA) where: Base-Base interactions energy: -471.770 where: short stacking energy: -173.023 Base-Backbone interact. energy: 0.285 local terms energy: -177.476845 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -802.908672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.908672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.708672 (E_RNA) where: Base-Base interactions energy: -472.911 where: short stacking energy: -181.014 Base-Backbone interact. energy: -1.180 local terms energy: -186.618432 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: -142.200 (S_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: 312 Temperature: 1.000000 Total energy: -777.337769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.337769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.337769 (E_RNA) where: Base-Base interactions energy: -459.121 where: short stacking energy: -170.421 Base-Backbone interact. energy: -1.534 local terms energy: -172.682782 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -735.566343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.566343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.366343 (E_RNA) where: Base-Base interactions energy: -429.527 where: short stacking energy: -172.725 Base-Backbone interact. energy: -0.650 local terms energy: -163.189301 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: -142.200 (S_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: 312 Temperature: 1.100000 Total energy: -689.271722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.271722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.071722 (E_RNA) where: Base-Base interactions energy: -395.820 where: short stacking energy: -149.227 Base-Backbone interact. energy: -0.627 local terms energy: -159.624775 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: -133.200 (S_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: 312 Temperature: 1.150000 Total energy: -719.718814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.718814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.718814 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -166.653 Base-Backbone interact. energy: 3.470 local terms energy: -156.072570 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -683.546954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.546954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.146954 (E_RNA) where: Base-Base interactions energy: -396.076 where: short stacking energy: -152.754 Base-Backbone interact. energy: -0.395 local terms energy: -155.676037 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: -131.400 (S_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: 312 Temperature: 1.250000 Total energy: -607.299180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.299180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.299180 (E_RNA) where: Base-Base interactions energy: -356.870 where: short stacking energy: -127.196 Base-Backbone interact. energy: 6.369 local terms energy: -130.797816 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: -126.000 (S_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: 312 Temperature: 1.300000 Total energy: -593.069395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.069395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.269395 (E_RNA) where: Base-Base interactions energy: -333.137 where: short stacking energy: -123.455 Base-Backbone interact. energy: 6.533 local terms energy: -138.665175 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -558.488728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.488728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.888728 (E_RNA) where: Base-Base interactions energy: -319.002 where: short stacking energy: -110.917 Base-Backbone interact. energy: 4.472 local terms energy: -132.359233 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: -111.600 (S_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: 313 Temperature: 0.900000 Total energy: -780.478177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.478177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.278177 (E_RNA) where: Base-Base interactions energy: -444.070 where: short stacking energy: -159.790 Base-Backbone interact. energy: -2.148 local terms energy: -192.060341 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: -142.200 (S_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: 313 Temperature: 0.950000 Total energy: -779.057575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.057575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.857575 (E_RNA) where: Base-Base interactions energy: -458.526 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.373 local terms energy: -177.958765 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: -142.200 (S_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: 313 Temperature: 1.000000 Total energy: -775.772238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.772238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.572238 (E_RNA) where: Base-Base interactions energy: -456.869 where: short stacking energy: -173.508 Base-Backbone interact. energy: -2.260 local terms energy: -174.442704 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: -142.200 (S_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: 313 Temperature: 1.050000 Total energy: -715.905326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.905326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.305326 (E_RNA) where: Base-Base interactions energy: -411.209 where: short stacking energy: -163.314 Base-Backbone interact. energy: -1.072 local terms energy: -165.024961 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: -138.600 (S_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: 313 Temperature: 1.100000 Total energy: -730.316369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.316369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.116369 (E_RNA) where: Base-Base interactions energy: -420.913 where: short stacking energy: -177.711 Base-Backbone interact. energy: -0.749 local terms energy: -166.454418 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: -142.200 (S_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: 313 Temperature: 1.150000 Total energy: -708.310539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.310539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.710539 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -153.784 Base-Backbone interact. energy: 1.529 local terms energy: -154.175502 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -672.426114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.426114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.226114 (E_RNA) where: Base-Base interactions energy: -383.534 where: short stacking energy: -142.150 Base-Backbone interact. energy: -0.085 local terms energy: -155.607484 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -29.177 Dist. restrs. and SS energy: -133.200 (S_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: 313 Temperature: 1.250000 Total energy: -605.050523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.050523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.650523 (E_RNA) where: Base-Base interactions energy: -341.830 where: short stacking energy: -147.349 Base-Backbone interact. energy: -1.084 local terms energy: -148.736492 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: -113.400 (S_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: 313 Temperature: 1.300000 Total energy: -559.648881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.648881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.648881 (E_RNA) where: Base-Base interactions energy: -308.505 where: short stacking energy: -118.087 Base-Backbone interact. energy: -0.051 local terms energy: -134.093655 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -578.513083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.513083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.913083 (E_RNA) where: Base-Base interactions energy: -339.075 where: short stacking energy: -127.565 Base-Backbone interact. energy: 5.489 local terms energy: -124.326967 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -26.144 Dist. restrs. and SS energy: -120.600 (S_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: 314 Temperature: 0.900000 Total energy: -793.592582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.592582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.592582 (E_RNA) where: Base-Base interactions energy: -467.113 where: short stacking energy: -170.502 Base-Backbone interact. energy: -3.352 local terms energy: -179.127903 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: -144.000 (S_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: 314 Temperature: 0.950000 Total energy: -768.873718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.873718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.673718 (E_RNA) where: Base-Base interactions energy: -442.834 where: short stacking energy: -166.426 Base-Backbone interact. energy: 1.147 local terms energy: -184.987101 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: -142.200 (S_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: -775.355412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.355412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.155412 (E_RNA) where: Base-Base interactions energy: -457.101 where: short stacking energy: -168.114 Base-Backbone interact. energy: -1.410 local terms energy: -174.644170 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: -142.200 (S_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: 314 Temperature: 1.050000 Total energy: -708.159567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.159567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.359567 (E_RNA) where: Base-Base interactions energy: -405.214 where: short stacking energy: -152.014 Base-Backbone interact. energy: -2.105 local terms energy: -164.040218 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: -136.800 (S_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: 314 Temperature: 1.100000 Total energy: -722.006931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.006931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.006931 (E_RNA) where: Base-Base interactions energy: -412.503 where: short stacking energy: -170.368 Base-Backbone interact. energy: -1.176 local terms energy: -164.327880 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: -144.000 (S_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: 314 Temperature: 1.150000 Total energy: -716.392165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.392165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.992165 (E_RNA) where: Base-Base interactions energy: -406.999 where: short stacking energy: -162.928 Base-Backbone interact. energy: -1.084 local terms energy: -167.908774 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -675.206632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.206632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.606632 (E_RNA) where: Base-Base interactions energy: -405.809 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.147 local terms energy: -139.650060 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: -129.600 (S_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: 314 Temperature: 1.250000 Total energy: -606.459973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.459973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.659973 (E_RNA) where: Base-Base interactions energy: -343.813 where: short stacking energy: -146.396 Base-Backbone interact. energy: 2.104 local terms energy: -136.950829 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: -127.800 (S_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: 314 Temperature: 1.300000 Total energy: -571.523330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.523330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.723330 (E_RNA) where: Base-Base interactions energy: -295.390 where: short stacking energy: -111.889 Base-Backbone interact. energy: -2.407 local terms energy: -154.926328 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -538.466672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.466672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.666672 (E_RNA) where: Base-Base interactions energy: -302.730 where: short stacking energy: -112.015 Base-Backbone interact. energy: -0.753 local terms energy: -116.183770 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -14.976 Dist. restrs. and SS energy: -118.800 (S_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: 315 Temperature: 0.900000 Total energy: -790.479143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.479143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.479143 (E_RNA) where: Base-Base interactions energy: -465.568 where: short stacking energy: -172.378 Base-Backbone interact. energy: 4.814 local terms energy: -185.724926 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -805.836846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.836846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.636846 (E_RNA) where: Base-Base interactions energy: -485.687 where: short stacking energy: -185.406 Base-Backbone interact. energy: 6.682 local terms energy: -184.632201 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: -142.200 (S_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: 315 Temperature: 1.000000 Total energy: -754.678485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.678485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.478485 (E_RNA) where: Base-Base interactions energy: -437.423 where: short stacking energy: -171.802 Base-Backbone interact. energy: -1.239 local terms energy: -173.816185 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: -142.200 (S_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: 315 Temperature: 1.050000 Total energy: -717.449715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.449715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.649715 (E_RNA) where: Base-Base interactions energy: -415.956 where: short stacking energy: -157.434 Base-Backbone interact. energy: 0.202 local terms energy: -164.896370 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -701.240619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.240619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.440619 (E_RNA) where: Base-Base interactions energy: -398.232 where: short stacking energy: -137.944 Base-Backbone interact. energy: -1.050 local terms energy: -165.158214 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -29.120 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -687.824707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.824707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.824707 (E_RNA) where: Base-Base interactions energy: -395.064 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.519 local terms energy: -157.241740 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: -135.000 (S_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: 315 Temperature: 1.200000 Total energy: -704.331883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.331883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.731883 (E_RNA) where: Base-Base interactions energy: -413.738 where: short stacking energy: -161.788 Base-Backbone interact. energy: -1.314 local terms energy: -150.679318 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: -138.600 (S_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: 315 Temperature: 1.250000 Total energy: -645.993683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.993683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.993683 (E_RNA) where: Base-Base interactions energy: -361.839 where: short stacking energy: -155.144 Base-Backbone interact. energy: 0.706 local terms energy: -167.860651 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: -117.000 (S_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: 315 Temperature: 1.300000 Total energy: -573.020671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.020671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.420671 (E_RNA) where: Base-Base interactions energy: -321.846 where: short stacking energy: -128.768 Base-Backbone interact. energy: -0.505 local terms energy: -130.069765 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -578.129612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.129612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.529612 (E_RNA) where: Base-Base interactions energy: -309.187 where: short stacking energy: -121.231 Base-Backbone interact. energy: -0.953 local terms energy: -147.389318 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -819.064244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.064244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.064244 (E_RNA) where: Base-Base interactions energy: -491.099 where: short stacking energy: -186.977 Base-Backbone interact. energy: -0.106 local terms energy: -183.858985 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: -144.000 (S_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: 316 Temperature: 0.950000 Total energy: -782.597856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.597856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.197856 (E_RNA) where: Base-Base interactions energy: -459.478 where: short stacking energy: -168.743 Base-Backbone interact. energy: -1.911 local terms energy: -180.809400 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -734.361823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.361823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.561823 (E_RNA) where: Base-Base interactions energy: -415.044 where: short stacking energy: -156.702 Base-Backbone interact. energy: -4.252 local terms energy: -178.265023 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: -136.800 (S_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: 316 Temperature: 1.050000 Total energy: -733.606100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.606100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.606100 (E_RNA) where: Base-Base interactions energy: -426.801 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.251 local terms energy: -162.554231 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: -144.000 (S_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: 316 Temperature: 1.100000 Total energy: -721.288631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.288631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.288631 (E_RNA) where: Base-Base interactions energy: -416.908 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.157 local terms energy: -160.223896 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -701.017511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.017511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.017511 (E_RNA) where: Base-Base interactions energy: -402.531 where: short stacking energy: -146.931 Base-Backbone interact. energy: 0.126 local terms energy: -163.612847 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: -135.000 (S_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: 316 Temperature: 1.200000 Total energy: -693.216220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.216220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.016220 (E_RNA) where: Base-Base interactions energy: -405.982 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.643 local terms energy: -144.390770 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: -142.200 (S_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: 316 Temperature: 1.250000 Total energy: -626.561523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.561523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.361523 (E_RNA) where: Base-Base interactions energy: -356.875 where: short stacking energy: -133.806 Base-Backbone interact. energy: 0.213 local terms energy: -145.699860 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -586.147020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.147020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.747020 (E_RNA) where: Base-Base interactions energy: -324.932 where: short stacking energy: -125.664 Base-Backbone interact. energy: 2.910 local terms energy: -141.725106 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: -122.400 (S_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: 316 Temperature: 1.350000 Total energy: -563.342594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.342594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.542594 (E_RNA) where: Base-Base interactions energy: -328.950 where: short stacking energy: -125.671 Base-Backbone interact. energy: 3.730 local terms energy: -119.322053 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -815.578169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.578169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.178169 (E_RNA) where: Base-Base interactions energy: -492.157 where: short stacking energy: -187.867 Base-Backbone interact. energy: -1.112 local terms energy: -181.909817 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: -140.400 (S_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: 317 Temperature: 0.950000 Total energy: -779.329887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.329887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.329887 (E_RNA) where: Base-Base interactions energy: -458.473 where: short stacking energy: -172.213 Base-Backbone interact. energy: -1.679 local terms energy: -175.177968 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -742.542556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.542556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.542556 (E_RNA) where: Base-Base interactions energy: -440.526 where: short stacking energy: -169.759 Base-Backbone interact. energy: -1.126 local terms energy: -165.890594 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -742.014646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.014646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.014646 (E_RNA) where: Base-Base interactions energy: -419.371 where: short stacking energy: -161.299 Base-Backbone interact. energy: -1.685 local terms energy: -176.959155 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -720.186096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.186096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.186096 (E_RNA) where: Base-Base interactions energy: -411.864 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.404 local terms energy: -163.918284 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: -144.000 (S_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: 317 Temperature: 1.150000 Total energy: -715.729674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.729674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.129674 (E_RNA) where: Base-Base interactions energy: -399.057 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.491 local terms energy: -177.581204 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -686.142629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.142629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.142629 (E_RNA) where: Base-Base interactions energy: -407.549 where: short stacking energy: -153.112 Base-Backbone interact. energy: -0.949 local terms energy: -142.644274 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: -135.000 (S_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: 317 Temperature: 1.250000 Total energy: -609.443413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.443413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.043413 (E_RNA) where: Base-Base interactions energy: -337.735 where: short stacking energy: -114.871 Base-Backbone interact. energy: -1.519 local terms energy: -147.789369 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -588.068535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.068535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.068535 (E_RNA) where: Base-Base interactions energy: -330.199 where: short stacking energy: -120.346 Base-Backbone interact. energy: 0.047 local terms energy: -140.916903 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: -117.000 (S_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: 317 Temperature: 1.350000 Total energy: -581.647234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.647234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.847234 (E_RNA) where: Base-Base interactions energy: -326.281 where: short stacking energy: -145.627 Base-Backbone interact. energy: 3.426 local terms energy: -139.991737 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -809.688399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.688399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.688399 (E_RNA) where: Base-Base interactions energy: -471.887 where: short stacking energy: -180.326 Base-Backbone interact. energy: -3.147 local terms energy: -190.654419 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: -144.000 (S_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: 318 Temperature: 0.950000 Total energy: -785.122151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.122151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.922151 (E_RNA) where: Base-Base interactions energy: -460.413 where: short stacking energy: -174.283 Base-Backbone interact. energy: -0.260 local terms energy: -182.249261 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -743.301400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.301400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.301400 (E_RNA) where: Base-Base interactions energy: -435.709 where: short stacking energy: -159.740 Base-Backbone interact. energy: -1.379 local terms energy: -162.214104 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: -144.000 (S_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: 318 Temperature: 1.050000 Total energy: -736.984157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.984157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.184157 (E_RNA) where: Base-Base interactions energy: -424.588 where: short stacking energy: -171.233 Base-Backbone interact. energy: -1.489 local terms energy: -174.107360 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -715.071981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.071981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.271981 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -151.429 Base-Backbone interact. energy: 0.824 local terms energy: -175.074799 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -709.280921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.280921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.680921 (E_RNA) where: Base-Base interactions energy: -394.085 where: short stacking energy: -154.746 Base-Backbone interact. energy: -1.262 local terms energy: -175.333384 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -682.698510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.698510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.698510 (E_RNA) where: Base-Base interactions energy: -381.975 where: short stacking energy: -141.549 Base-Backbone interact. energy: -1.235 local terms energy: -164.488359 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: -135.000 (S_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: 318 Temperature: 1.250000 Total energy: -622.667466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.667466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.867466 (E_RNA) where: Base-Base interactions energy: -368.220 where: short stacking energy: -152.926 Base-Backbone interact. energy: 0.049 local terms energy: -135.697337 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: -118.800 (S_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: 318 Temperature: 1.300000 Total energy: -574.722564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.722564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.722564 (E_RNA) where: Base-Base interactions energy: -317.855 where: short stacking energy: -113.800 Base-Backbone interact. energy: 2.010 local terms energy: -132.877472 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -582.283734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.283734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.683734 (E_RNA) where: Base-Base interactions energy: -321.718 where: short stacking energy: -122.131 Base-Backbone interact. energy: 7.613 local terms energy: -147.579462 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. 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: -805.258532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.258532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.258532 (E_RNA) where: Base-Base interactions energy: -473.242 where: short stacking energy: -177.427 Base-Backbone interact. energy: -1.422 local terms energy: -186.594554 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -760.367496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.367496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.367496 (E_RNA) where: Base-Base interactions energy: -451.001 where: short stacking energy: -163.501 Base-Backbone interact. energy: -1.855 local terms energy: -163.511724 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: -144.000 (S_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: 319 Temperature: 1.000000 Total energy: -775.593281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.593281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.993281 (E_RNA) where: Base-Base interactions energy: -456.503 where: short stacking energy: -173.219 Base-Backbone interact. energy: -0.768 local terms energy: -179.722790 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: -138.600 (S_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: 319 Temperature: 1.050000 Total energy: -741.364361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.364361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.764361 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.522 local terms energy: -176.166599 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: -138.600 (S_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: 319 Temperature: 1.100000 Total energy: -713.088127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.088127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.088127 (E_RNA) where: Base-Base interactions energy: -412.386 where: short stacking energy: -159.858 Base-Backbone interact. energy: 0.028 local terms energy: -165.730557 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -697.646481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.646481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.046481 (E_RNA) where: Base-Base interactions energy: -397.289 where: short stacking energy: -155.340 Base-Backbone interact. energy: -1.013 local terms energy: -160.745298 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -690.933004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.933004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.733004 (E_RNA) where: Base-Base interactions energy: -407.235 where: short stacking energy: -147.132 Base-Backbone interact. energy: -1.015 local terms energy: -149.482975 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: -133.200 (S_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: 319 Temperature: 1.250000 Total energy: -598.417038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.417038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.617038 (E_RNA) where: Base-Base interactions energy: -347.365 where: short stacking energy: -138.198 Base-Backbone interact. energy: 0.627 local terms energy: -123.879388 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: -127.800 (S_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: 319 Temperature: 1.300000 Total energy: -591.052156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.052156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.052156 (E_RNA) where: Base-Base interactions energy: -338.277 where: short stacking energy: -134.521 Base-Backbone interact. energy: 1.198 local terms energy: -136.973413 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -577.488564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.488564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.888564 (E_RNA) where: Base-Base interactions energy: -323.394 where: short stacking energy: -131.081 Base-Backbone interact. energy: -0.011 local terms energy: -133.483957 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -805.694737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.694737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.494737 (E_RNA) where: Base-Base interactions energy: -484.719 where: short stacking energy: -187.929 Base-Backbone interact. energy: -2.075 local terms energy: -176.700534 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -768.510446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.510446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.310446 (E_RNA) where: Base-Base interactions energy: -444.577 where: short stacking energy: -180.065 Base-Backbone interact. energy: -0.629 local terms energy: -181.104749 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: -142.200 (S_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: -783.195937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.195937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.795937 (E_RNA) where: Base-Base interactions energy: -463.908 where: short stacking energy: -173.305 Base-Backbone interact. energy: -3.105 local terms energy: -175.782779 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: -140.400 (S_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: 320 Temperature: 1.050000 Total energy: -724.095689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.095689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.095689 (E_RNA) where: Base-Base interactions energy: -408.832 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.982 local terms energy: -179.281978 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: -135.000 (S_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: 320 Temperature: 1.100000 Total energy: -731.698852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.698852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.298852 (E_RNA) where: Base-Base interactions energy: -424.996 where: short stacking energy: -165.470 Base-Backbone interact. energy: -1.184 local terms energy: -165.119258 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -693.280233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.280233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.080233 (E_RNA) where: Base-Base interactions energy: -386.397 where: short stacking energy: -159.120 Base-Backbone interact. energy: 1.516 local terms energy: -175.198964 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -697.143089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.143089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.543089 (E_RNA) where: Base-Base interactions energy: -412.441 where: short stacking energy: -151.235 Base-Backbone interact. energy: 0.219 local terms energy: -155.321094 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: -129.600 (S_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: 320 Temperature: 1.250000 Total energy: -596.020543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.020543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.220543 (E_RNA) where: Base-Base interactions energy: -335.264 where: short stacking energy: -127.509 Base-Backbone interact. energy: 3.679 local terms energy: -145.635497 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -589.023466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.023466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.223466 (E_RNA) where: Base-Base interactions energy: -331.572 where: short stacking energy: -131.734 Base-Backbone interact. energy: 2.512 local terms energy: -141.162984 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: -118.800 (S_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: 320 Temperature: 1.350000 Total energy: -595.118467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.118467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.918467 (E_RNA) where: Base-Base interactions energy: -340.420 where: short stacking energy: -125.342 Base-Backbone interact. energy: -0.614 local terms energy: -138.883559 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -24.437 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -808.797960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.797960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.597960 (E_RNA) where: Base-Base interactions energy: -481.503 where: short stacking energy: -185.635 Base-Backbone interact. energy: -1.630 local terms energy: -183.465039 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: -142.200 (S_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: -781.553732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.553732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.153732 (E_RNA) where: Base-Base interactions energy: -463.912 where: short stacking energy: -173.594 Base-Backbone interact. energy: 0.925 local terms energy: -178.166100 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -751.096410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.096410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.096410 (E_RNA) where: Base-Base interactions energy: -435.283 where: short stacking energy: -161.452 Base-Backbone interact. energy: -1.296 local terms energy: -170.517283 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: -144.000 (S_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: 321 Temperature: 1.050000 Total energy: -739.599884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.599884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.599884 (E_RNA) where: Base-Base interactions energy: -430.653 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.074 local terms energy: -164.872626 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -721.026826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.026826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.826826 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -162.592 Base-Backbone interact. energy: -1.461 local terms energy: -165.320268 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -696.429976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.429976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.229976 (E_RNA) where: Base-Base interactions energy: -408.141 where: short stacking energy: -154.181 Base-Backbone interact. energy: -0.568 local terms energy: -154.520623 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -667.899383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.899383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.299383 (E_RNA) where: Base-Base interactions energy: -372.333 where: short stacking energy: -143.360 Base-Backbone interact. energy: -2.259 local terms energy: -163.707144 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: -129.600 (S_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: 321 Temperature: 1.250000 Total energy: -588.321375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.321375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.521375 (E_RNA) where: Base-Base interactions energy: -326.785 where: short stacking energy: -139.272 Base-Backbone interact. energy: -1.069 local terms energy: -141.668149 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: -118.800 (S_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: 321 Temperature: 1.300000 Total energy: -579.900281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.900281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.300281 (E_RNA) where: Base-Base interactions energy: -326.940 where: short stacking energy: -124.423 Base-Backbone interact. energy: 2.512 local terms energy: -134.872473 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: -120.600 (S_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: 321 Temperature: 1.350000 Total energy: -560.922239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.922239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.322239 (E_RNA) where: Base-Base interactions energy: -330.436 where: short stacking energy: -117.138 Base-Backbone interact. energy: 0.799 local terms energy: -119.685433 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -803.768871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.768871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.768871 (E_RNA) where: Base-Base interactions energy: -470.467 where: short stacking energy: -174.735 Base-Backbone interact. energy: -0.823 local terms energy: -188.479428 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: -144.000 (S_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: -794.702319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.702319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.702319 (E_RNA) where: Base-Base interactions energy: -457.811 where: short stacking energy: -170.861 Base-Backbone interact. energy: 1.723 local terms energy: -194.614644 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: -144.000 (S_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: 322 Temperature: 1.000000 Total energy: -761.319938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.319938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.319938 (E_RNA) where: Base-Base interactions energy: -444.302 where: short stacking energy: -169.907 Base-Backbone interact. energy: -1.149 local terms energy: -171.868449 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -738.475094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.475094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.875094 (E_RNA) where: Base-Base interactions energy: -429.971 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.704 local terms energy: -169.200118 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -727.794567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.794567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.594567 (E_RNA) where: Base-Base interactions energy: -420.133 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.667 local terms energy: -173.795296 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -705.117837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.117837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.917837 (E_RNA) where: Base-Base interactions energy: -419.061 where: short stacking energy: -168.540 Base-Backbone interact. energy: 0.548 local terms energy: -153.404927 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -682.639374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.639374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.239374 (E_RNA) where: Base-Base interactions energy: -397.448 where: short stacking energy: -151.927 Base-Backbone interact. energy: -1.618 local terms energy: -152.173422 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: -131.400 (S_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: 322 Temperature: 1.250000 Total energy: -604.245456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.245456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.645456 (E_RNA) where: Base-Base interactions energy: -339.328 where: short stacking energy: -146.007 Base-Backbone interact. energy: -1.395 local terms energy: -142.923068 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: -120.600 (S_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: 322 Temperature: 1.300000 Total energy: -548.142005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.142005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.542005 (E_RNA) where: Base-Base interactions energy: -306.683 where: short stacking energy: -114.144 Base-Backbone interact. energy: -0.747 local terms energy: -129.112172 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -571.588214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.588214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.788214 (E_RNA) where: Base-Base interactions energy: -331.657 where: short stacking energy: -134.341 Base-Backbone interact. energy: 1.728 local terms energy: -131.859276 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -797.890908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.890908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.890908 (E_RNA) where: Base-Base interactions energy: -473.371 where: short stacking energy: -176.557 Base-Backbone interact. energy: 3.983 local terms energy: -184.503732 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: -144.000 (S_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: 323 Temperature: 0.950000 Total energy: -791.777602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.777602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.177602 (E_RNA) where: Base-Base interactions energy: -471.732 where: short stacking energy: -177.416 Base-Backbone interact. energy: 2.567 local terms energy: -184.013226 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: -138.600 (S_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: 323 Temperature: 1.000000 Total energy: -751.508117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.508117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.508117 (E_RNA) where: Base-Base interactions energy: -436.197 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.644 local terms energy: -170.666480 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: -144.000 (S_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: 323 Temperature: 1.050000 Total energy: -724.810712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.810712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.010712 (E_RNA) where: Base-Base interactions energy: -414.146 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.906 local terms energy: -172.959031 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: -136.800 (S_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: 323 Temperature: 1.100000 Total energy: -713.239186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.239186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.839186 (E_RNA) where: Base-Base interactions energy: -422.045 where: short stacking energy: -176.926 Base-Backbone interact. energy: 0.917 local terms energy: -151.710506 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -696.731330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.731330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.131330 (E_RNA) where: Base-Base interactions energy: -409.497 where: short stacking energy: -164.195 Base-Backbone interact. energy: 1.164 local terms energy: -158.799171 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -693.849004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.849004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.849004 (E_RNA) where: Base-Base interactions energy: -401.071 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.374 local terms energy: -157.404073 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: -135.000 (S_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: 323 Temperature: 1.250000 Total energy: -647.932726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.932726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.532726 (E_RNA) where: Base-Base interactions energy: -367.404 where: short stacking energy: -140.421 Base-Backbone interact. energy: 0.215 local terms energy: -158.343392 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: -122.400 (S_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: 323 Temperature: 1.300000 Total energy: -561.734631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.734631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.534631 (E_RNA) where: Base-Base interactions energy: -314.182 where: short stacking energy: -113.398 Base-Backbone interact. energy: 2.446 local terms energy: -134.799296 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -584.797555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.797555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.997555 (E_RNA) where: Base-Base interactions energy: -333.608 where: short stacking energy: -122.090 Base-Backbone interact. energy: 0.538 local terms energy: -123.927432 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: -127.800 (S_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: 324 Temperature: 0.900000 Total energy: -807.659393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.659393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.659393 (E_RNA) where: Base-Base interactions energy: -482.422 where: short stacking energy: -188.803 Base-Backbone interact. energy: 0.929 local terms energy: -182.166122 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -783.036744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.036744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.036744 (E_RNA) where: Base-Base interactions energy: -451.720 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.790 local terms energy: -186.526810 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: -144.000 (S_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: 324 Temperature: 1.000000 Total energy: -753.840847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.840847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.840847 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -171.214 Base-Backbone interact. energy: -2.527 local terms energy: -180.033079 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -740.475512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.475512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.875512 (E_RNA) where: Base-Base interactions energy: -430.914 where: short stacking energy: -176.435 Base-Backbone interact. energy: 1.192 local terms energy: -172.153082 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -729.875480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.875480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.875480 (E_RNA) where: Base-Base interactions energy: -433.148 where: short stacking energy: -168.846 Base-Backbone interact. energy: 2.270 local terms energy: -163.998110 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: -135.000 (S_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: 324 Temperature: 1.150000 Total energy: -711.370543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.370543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.770543 (E_RNA) where: Base-Base interactions energy: -404.744 where: short stacking energy: -165.610 Base-Backbone interact. energy: 2.705 local terms energy: -170.731998 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -684.472271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.472271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.672271 (E_RNA) where: Base-Base interactions energy: -393.782 where: short stacking energy: -146.245 Base-Backbone interact. energy: -0.422 local terms energy: -153.467793 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: -136.800 (S_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: 324 Temperature: 1.250000 Total energy: -655.877947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.877947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.677947 (E_RNA) where: Base-Base interactions energy: -374.756 where: short stacking energy: -146.263 Base-Backbone interact. energy: 1.678 local terms energy: -158.599727 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -603.968618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.968618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.768618 (E_RNA) where: Base-Base interactions energy: -348.094 where: short stacking energy: -144.264 Base-Backbone interact. energy: 4.772 local terms energy: -136.446781 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: -124.200 (S_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: 324 Temperature: 1.350000 Total energy: -556.714220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.714220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.914220 (E_RNA) where: Base-Base interactions energy: -323.028 where: short stacking energy: -120.822 Base-Backbone interact. energy: 0.803 local terms energy: -115.689345 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: -118.800 (S_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: 325 Temperature: 0.900000 Total energy: -804.176979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.176979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.776979 (E_RNA) where: Base-Base interactions energy: -478.357 where: short stacking energy: -179.375 Base-Backbone interact. energy: -1.300 local terms energy: -184.119333 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -788.067941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.067941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.667941 (E_RNA) where: Base-Base interactions energy: -474.571 where: short stacking energy: -183.288 Base-Backbone interact. energy: -1.027 local terms energy: -172.070562 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -769.158490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.158490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.758490 (E_RNA) where: Base-Base interactions energy: -451.214 where: short stacking energy: -181.127 Base-Backbone interact. energy: -1.403 local terms energy: -176.142291 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -713.427030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.427030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.627030 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -149.631 Base-Backbone interact. energy: -0.544 local terms energy: -166.958205 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -720.723018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.723018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.723018 (E_RNA) where: Base-Base interactions energy: -417.421 where: short stacking energy: -168.571 Base-Backbone interact. energy: -1.869 local terms energy: -166.433075 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: -135.000 (S_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: 325 Temperature: 1.150000 Total energy: -700.267307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.267307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.467307 (E_RNA) where: Base-Base interactions energy: -390.770 where: short stacking energy: -155.938 Base-Backbone interact. energy: -0.583 local terms energy: -172.114743 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: -136.800 (S_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: 325 Temperature: 1.200000 Total energy: -689.905429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.905429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.905429 (E_RNA) where: Base-Base interactions energy: -397.221 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.574 local terms energy: -157.110565 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -633.181413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.181413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.381413 (E_RNA) where: Base-Base interactions energy: -380.770 where: short stacking energy: -139.310 Base-Backbone interact. energy: -0.743 local terms energy: -132.868990 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: -118.800 (S_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: 325 Temperature: 1.300000 Total energy: -618.268788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.268788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.268788 (E_RNA) where: Base-Base interactions energy: -353.566 where: short stacking energy: -143.667 Base-Backbone interact. energy: 3.196 local terms energy: -141.898977 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: -126.000 (S_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: 325 Temperature: 1.350000 Total energy: -509.855456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.855456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.855456 (E_RNA) where: Base-Base interactions energy: -286.603 where: short stacking energy: -110.469 Base-Backbone interact. energy: 1.609 local terms energy: -125.862039 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -800.912301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.912301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.912301 (E_RNA) where: Base-Base interactions energy: -464.996 where: short stacking energy: -174.583 Base-Backbone interact. energy: -0.926 local terms energy: -190.990779 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: -144.000 (S_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: 326 Temperature: 0.950000 Total energy: -774.216148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.216148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.016148 (E_RNA) where: Base-Base interactions energy: -455.473 where: short stacking energy: -171.323 Base-Backbone interact. energy: -1.947 local terms energy: -174.596106 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: -142.200 (S_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: 326 Temperature: 1.000000 Total energy: -765.838131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.838131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.838131 (E_RNA) where: Base-Base interactions energy: -433.251 where: short stacking energy: -167.482 Base-Backbone interact. energy: -2.814 local terms energy: -185.772309 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -725.256240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.256240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.456240 (E_RNA) where: Base-Base interactions energy: -413.742 where: short stacking energy: -165.055 Base-Backbone interact. energy: -1.169 local terms energy: -182.544994 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -708.251307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.251307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.451307 (E_RNA) where: Base-Base interactions energy: -410.209 where: short stacking energy: -160.434 Base-Backbone interact. energy: 0.976 local terms energy: -162.218705 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: -136.800 (S_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: 326 Temperature: 1.150000 Total energy: -689.916428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.916428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.716428 (E_RNA) where: Base-Base interactions energy: -397.280 where: short stacking energy: -158.830 Base-Backbone interact. energy: 0.224 local terms energy: -159.660468 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: -133.200 (S_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: 326 Temperature: 1.200000 Total energy: -710.743852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.743852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.543852 (E_RNA) where: Base-Base interactions energy: -410.760 where: short stacking energy: -155.948 Base-Backbone interact. energy: -1.702 local terms energy: -156.081594 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -617.216896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.216896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.816896 (E_RNA) where: Base-Base interactions energy: -345.618 where: short stacking energy: -145.924 Base-Backbone interact. energy: 2.564 local terms energy: -151.763107 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: -122.400 (S_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: 326 Temperature: 1.300000 Total energy: -608.345770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.345770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.745770 (E_RNA) where: Base-Base interactions energy: -349.244 where: short stacking energy: -130.746 Base-Backbone interact. energy: -0.546 local terms energy: -137.955544 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: -120.600 (S_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: 326 Temperature: 1.350000 Total energy: -509.042227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.042227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.242227 (E_RNA) where: Base-Base interactions energy: -285.683 where: short stacking energy: -113.031 Base-Backbone interact. energy: -1.070 local terms energy: -121.489749 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -805.326669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.326669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.926669 (E_RNA) where: Base-Base interactions energy: -474.184 where: short stacking energy: -180.736 Base-Backbone interact. energy: -1.079 local terms energy: -189.663645 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: -140.400 (S_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: 327 Temperature: 0.950000 Total energy: -785.632143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.632143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.632143 (E_RNA) where: Base-Base interactions energy: -462.476 where: short stacking energy: -169.003 Base-Backbone interact. energy: -1.381 local terms energy: -177.775649 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: -144.000 (S_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: 327 Temperature: 1.000000 Total energy: -777.141988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.141988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.141988 (E_RNA) where: Base-Base interactions energy: -468.030 where: short stacking energy: -166.877 Base-Backbone interact. energy: -1.380 local terms energy: -163.732649 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -724.303635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.303635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.703635 (E_RNA) where: Base-Base interactions energy: -414.796 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.443 local terms energy: -179.464804 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -747.742317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.742317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.342317 (E_RNA) where: Base-Base interactions energy: -436.316 where: short stacking energy: -169.331 Base-Backbone interact. energy: 1.972 local terms energy: -172.997586 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -677.176251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.176251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.376251 (E_RNA) where: Base-Base interactions energy: -396.856 where: short stacking energy: -154.618 Base-Backbone interact. energy: -0.675 local terms energy: -151.845257 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: -127.800 (S_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: 327 Temperature: 1.200000 Total energy: -687.444448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.444448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.844448 (E_RNA) where: Base-Base interactions energy: -390.361 where: short stacking energy: -155.883 Base-Backbone interact. energy: -1.021 local terms energy: -157.463119 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: -138.600 (S_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: 327 Temperature: 1.250000 Total energy: -599.970248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.970248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.770248 (E_RNA) where: Base-Base interactions energy: -349.864 where: short stacking energy: -138.147 Base-Backbone interact. energy: 0.934 local terms energy: -135.839506 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -595.271467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.271467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.271467 (E_RNA) where: Base-Base interactions energy: -331.064 where: short stacking energy: -119.788 Base-Backbone interact. energy: 1.009 local terms energy: -148.216113 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: -117.000 (S_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: 327 Temperature: 1.350000 Total energy: -516.994111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.994111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.994111 (E_RNA) where: Base-Base interactions energy: -291.792 where: short stacking energy: -111.108 Base-Backbone interact. energy: -2.065 local terms energy: -124.137685 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: -99.000 (S_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: 328 Temperature: 0.900000 Total energy: -806.402083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.402083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.402083 (E_RNA) where: Base-Base interactions energy: -480.900 where: short stacking energy: -183.279 Base-Backbone interact. energy: -0.806 local terms energy: -180.696109 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -803.486650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.486650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.286650 (E_RNA) where: Base-Base interactions energy: -478.220 where: short stacking energy: -174.582 Base-Backbone interact. energy: -0.734 local terms energy: -182.332579 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: -142.200 (S_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: 328 Temperature: 1.000000 Total energy: -780.900798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.900798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.500798 (E_RNA) where: Base-Base interactions energy: -463.175 where: short stacking energy: -179.433 Base-Backbone interact. energy: -2.215 local terms energy: -175.110450 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -708.008766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.008766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.008766 (E_RNA) where: Base-Base interactions energy: -406.459 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.986 local terms energy: -174.563783 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -731.424251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.424251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.224251 (E_RNA) where: Base-Base interactions energy: -419.450 where: short stacking energy: -153.975 Base-Backbone interact. energy: -0.542 local terms energy: -169.231947 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -702.193022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.193022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.793022 (E_RNA) where: Base-Base interactions energy: -399.164 where: short stacking energy: -155.863 Base-Backbone interact. energy: -3.031 local terms energy: -159.597968 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -626.373244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.373244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.173244 (E_RNA) where: Base-Base interactions energy: -362.444 where: short stacking energy: -149.309 Base-Backbone interact. energy: 0.673 local terms energy: -140.401672 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: -124.200 (S_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: 328 Temperature: 1.250000 Total energy: -669.220386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.220386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.620386 (E_RNA) where: Base-Base interactions energy: -375.611 where: short stacking energy: -154.973 Base-Backbone interact. energy: -1.028 local terms energy: -153.981319 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: -138.600 (S_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: 328 Temperature: 1.300000 Total energy: -515.172642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.172642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.172642 (E_RNA) where: Base-Base interactions energy: -289.961 where: short stacking energy: -115.814 Base-Backbone interact. energy: -1.178 local terms energy: -125.033415 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -16.204 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -580.823174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.823174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.623174 (E_RNA) where: Base-Base interactions energy: -328.833 where: short stacking energy: -116.037 Base-Backbone interact. energy: -0.932 local terms energy: -126.858458 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: -124.200 (S_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: 329 Temperature: 0.900000 Total energy: -810.293524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.293524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.493524 (E_RNA) where: Base-Base interactions energy: -482.977 where: short stacking energy: -177.683 Base-Backbone interact. energy: -0.128 local terms energy: -190.388650 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: -136.800 (S_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: 329 Temperature: 0.950000 Total energy: -799.763846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.763846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.363846 (E_RNA) where: Base-Base interactions energy: -467.313 where: short stacking energy: -175.970 Base-Backbone interact. energy: -0.430 local terms energy: -191.620922 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: -140.400 (S_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: 329 Temperature: 1.000000 Total energy: -777.480186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.480186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.480186 (E_RNA) where: Base-Base interactions energy: -464.836 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.227 local terms energy: -168.416711 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -757.856976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.856976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.056976 (E_RNA) where: Base-Base interactions energy: -434.626 where: short stacking energy: -178.198 Base-Backbone interact. energy: 0.574 local terms energy: -187.005145 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -703.811952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.811952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.211952 (E_RNA) where: Base-Base interactions energy: -393.711 where: short stacking energy: -161.660 Base-Backbone interact. energy: 0.704 local terms energy: -181.205431 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: -129.600 (S_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: 329 Temperature: 1.150000 Total energy: -699.282979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.282979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.482979 (E_RNA) where: Base-Base interactions energy: -413.039 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.782 local terms energy: -157.662586 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -619.362278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.362278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.962278 (E_RNA) where: Base-Base interactions energy: -347.915 where: short stacking energy: -141.663 Base-Backbone interact. energy: 0.937 local terms energy: -149.984312 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: -122.400 (S_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: 329 Temperature: 1.250000 Total energy: -677.801069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.801069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.401069 (E_RNA) where: Base-Base interactions energy: -391.505 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.133 local terms energy: -154.763046 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: -131.400 (S_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: 329 Temperature: 1.300000 Total energy: -544.309148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.309148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.309148 (E_RNA) where: Base-Base interactions energy: -324.928 where: short stacking energy: -135.638 Base-Backbone interact. energy: -0.491 local terms energy: -110.890867 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -559.105991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.105991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.505991 (E_RNA) where: Base-Base interactions energy: -300.040 where: short stacking energy: -106.109 Base-Backbone interact. energy: -0.825 local terms energy: -137.641368 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: -120.600 (S_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: -811.113927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.113927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.913927 (E_RNA) where: Base-Base interactions energy: -480.349 where: short stacking energy: -181.035 Base-Backbone interact. energy: -1.174 local terms energy: -187.391028 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: -142.200 (S_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: 330 Temperature: 0.950000 Total energy: -775.057468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.057468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.857468 (E_RNA) where: Base-Base interactions energy: -447.754 where: short stacking energy: -179.451 Base-Backbone interact. energy: -0.584 local terms energy: -184.519770 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: -142.200 (S_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: 330 Temperature: 1.000000 Total energy: -791.037525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.037525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.837525 (E_RNA) where: Base-Base interactions energy: -469.644 where: short stacking energy: -175.230 Base-Backbone interact. energy: -1.126 local terms energy: -178.068013 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -751.426474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.426474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.226474 (E_RNA) where: Base-Base interactions energy: -428.490 where: short stacking energy: -161.876 Base-Backbone interact. energy: 1.470 local terms energy: -182.206124 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -705.032734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.032734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.232734 (E_RNA) where: Base-Base interactions energy: -404.335 where: short stacking energy: -156.580 Base-Backbone interact. energy: 1.063 local terms energy: -173.961052 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: -127.800 (S_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: 330 Temperature: 1.150000 Total energy: -683.358441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.358441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.358441 (E_RNA) where: Base-Base interactions energy: -393.087 where: short stacking energy: -152.592 Base-Backbone interact. energy: 2.069 local terms energy: -166.340280 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: -126.000 (S_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: 330 Temperature: 1.200000 Total energy: -686.523204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.523204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.923204 (E_RNA) where: Base-Base interactions energy: -396.455 where: short stacking energy: -139.730 Base-Backbone interact. energy: 1.696 local terms energy: -153.163722 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: -138.600 (S_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: 330 Temperature: 1.250000 Total energy: -624.676377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.676377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.676377 (E_RNA) where: Base-Base interactions energy: -341.918 where: short stacking energy: -140.009 Base-Backbone interact. energy: 1.252 local terms energy: -158.009685 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -556.193091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.193091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.993091 (E_RNA) where: Base-Base interactions energy: -303.836 where: short stacking energy: -117.314 Base-Backbone interact. energy: -0.330 local terms energy: -136.826736 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: -115.200 (S_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: 330 Temperature: 1.350000 Total energy: -537.908653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.908653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.708653 (E_RNA) where: Base-Base interactions energy: -311.214 where: short stacking energy: -117.636 Base-Backbone interact. energy: -2.097 local terms energy: -118.397120 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: -106.200 (S_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: -809.642333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.642333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.242333 (E_RNA) where: Base-Base interactions energy: -484.193 where: short stacking energy: -179.303 Base-Backbone interact. energy: -0.304 local terms energy: -184.745943 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -801.264809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.264809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.064809 (E_RNA) where: Base-Base interactions energy: -474.151 where: short stacking energy: -183.039 Base-Backbone interact. energy: -0.596 local terms energy: -184.317742 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: -142.200 (S_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: 331 Temperature: 1.000000 Total energy: -765.618578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.618578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.418578 (E_RNA) where: Base-Base interactions energy: -446.023 where: short stacking energy: -169.191 Base-Backbone interact. energy: -1.023 local terms energy: -176.372374 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: -142.200 (S_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: 331 Temperature: 1.050000 Total energy: -747.365932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.365932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.965932 (E_RNA) where: Base-Base interactions energy: -433.604 where: short stacking energy: -172.012 Base-Backbone interact. energy: -1.712 local terms energy: -171.649380 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -725.307206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.307206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.707206 (E_RNA) where: Base-Base interactions energy: -411.342 where: short stacking energy: -153.228 Base-Backbone interact. energy: 1.032 local terms energy: -185.396568 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -722.207728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.207728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207728 (E_RNA) where: Base-Base interactions energy: -423.320 where: short stacking energy: -160.955 Base-Backbone interact. energy: 2.505 local terms energy: -157.392767 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: -144.000 (S_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: 331 Temperature: 1.200000 Total energy: -686.771713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.771713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.771713 (E_RNA) where: Base-Base interactions energy: -412.149 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.768 local terms energy: -138.853842 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: -135.000 (S_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: 331 Temperature: 1.250000 Total energy: -604.239379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.239379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.639379 (E_RNA) where: Base-Base interactions energy: -329.961 where: short stacking energy: -119.340 Base-Backbone interact. energy: 0.712 local terms energy: -154.390185 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -595.882217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.882217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.282217 (E_RNA) where: Base-Base interactions energy: -318.482 where: short stacking energy: -123.716 Base-Backbone interact. energy: 5.162 local terms energy: -152.962854 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: -129.600 (S_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: 331 Temperature: 1.350000 Total energy: -551.581130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.581130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.981130 (E_RNA) where: Base-Base interactions energy: -311.882 where: short stacking energy: -113.214 Base-Backbone interact. energy: -0.697 local terms energy: -136.402668 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: -102.600 (S_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: 332 Temperature: 0.900000 Total energy: -820.481640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.481640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.481640 (E_RNA) where: Base-Base interactions energy: -486.855 where: short stacking energy: -192.164 Base-Backbone interact. energy: -2.354 local terms energy: -187.272932 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -797.738023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.738023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.538023 (E_RNA) where: Base-Base interactions energy: -468.127 where: short stacking energy: -168.696 Base-Backbone interact. energy: -1.289 local terms energy: -186.121432 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: -142.200 (S_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: 332 Temperature: 1.000000 Total energy: -759.037230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.037230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.037230 (E_RNA) where: Base-Base interactions energy: -438.309 where: short stacking energy: -153.391 Base-Backbone interact. energy: -0.942 local terms energy: -175.786327 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: -144.000 (S_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: 332 Temperature: 1.050000 Total energy: -756.281124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.281124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.081124 (E_RNA) where: Base-Base interactions energy: -437.678 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.923 local terms energy: -175.479454 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -739.816673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.816673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.416673 (E_RNA) where: Base-Base interactions energy: -428.029 where: short stacking energy: -159.871 Base-Backbone interact. energy: -2.416 local terms energy: -168.971082 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -683.999565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.999565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.999565 (E_RNA) where: Base-Base interactions energy: -394.534 where: short stacking energy: -142.205 Base-Backbone interact. energy: -0.509 local terms energy: -162.956731 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -669.880166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.880166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.080166 (E_RNA) where: Base-Base interactions energy: -386.647 where: short stacking energy: -153.302 Base-Backbone interact. energy: -0.857 local terms energy: -154.576164 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: -127.800 (S_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: 332 Temperature: 1.250000 Total energy: -630.943088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.943088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.343088 (E_RNA) where: Base-Base interactions energy: -365.974 where: short stacking energy: -147.456 Base-Backbone interact. energy: -0.580 local terms energy: -134.788728 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -574.975167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.975167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.775167 (E_RNA) where: Base-Base interactions energy: -322.193 where: short stacking energy: -104.333 Base-Backbone interact. energy: 2.287 local terms energy: -130.868989 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: -124.200 (S_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: 332 Temperature: 1.350000 Total energy: -555.731054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.731054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.131054 (E_RNA) where: Base-Base interactions energy: -317.073 where: short stacking energy: -125.238 Base-Backbone interact. energy: -0.255 local terms energy: -126.802678 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: -111.600 (S_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: 333 Temperature: 0.900000 Total energy: -817.584803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.584803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.584803 (E_RNA) where: Base-Base interactions energy: -478.007 where: short stacking energy: -175.332 Base-Backbone interact. energy: 0.140 local terms energy: -195.717873 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -794.591718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.591718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.991718 (E_RNA) where: Base-Base interactions energy: -472.787 where: short stacking energy: -181.917 Base-Backbone interact. energy: -0.738 local terms energy: -182.466272 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -789.077236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.077236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.077236 (E_RNA) where: Base-Base interactions energy: -475.111 where: short stacking energy: -175.043 Base-Backbone interact. energy: 0.403 local terms energy: -170.369106 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -748.168007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.168007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.168007 (E_RNA) where: Base-Base interactions energy: -427.812 where: short stacking energy: -166.833 Base-Backbone interact. energy: -1.140 local terms energy: -175.216282 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -730.998860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.998860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.998860 (E_RNA) where: Base-Base interactions energy: -430.460 where: short stacking energy: -163.918 Base-Backbone interact. energy: -2.031 local terms energy: -154.508234 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -682.290255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.290255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.690255 (E_RNA) where: Base-Base interactions energy: -393.945 where: short stacking energy: -152.114 Base-Backbone interact. energy: -1.142 local terms energy: -157.603508 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -680.502685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.502685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.702685 (E_RNA) where: Base-Base interactions energy: -403.249 where: short stacking energy: -159.417 Base-Backbone interact. energy: -1.095 local terms energy: -148.359287 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -611.121495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.121495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.121495 (E_RNA) where: Base-Base interactions energy: -330.327 where: short stacking energy: -133.897 Base-Backbone interact. energy: 2.556 local terms energy: -157.350092 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -564.129270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.129270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.329270 (E_RNA) where: Base-Base interactions energy: -322.674 where: short stacking energy: -123.021 Base-Backbone interact. energy: -1.220 local terms energy: -121.435637 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: -118.800 (S_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: 333 Temperature: 1.350000 Total energy: -525.649425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.649425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.649425 (E_RNA) where: Base-Base interactions energy: -305.790 where: short stacking energy: -116.037 Base-Backbone interact. energy: -2.160 local terms energy: -109.700160 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: -108.000 (S_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: 334 Temperature: 0.900000 Total energy: -814.728766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.728766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.328766 (E_RNA) where: Base-Base interactions energy: -482.118 where: short stacking energy: -178.518 Base-Backbone interact. energy: -0.165 local terms energy: -192.045195 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -791.900140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.900140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.900140 (E_RNA) where: Base-Base interactions energy: -476.109 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.725 local terms energy: -171.066640 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: -144.000 (S_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: 334 Temperature: 1.000000 Total energy: -788.492425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.492425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.292425 (E_RNA) where: Base-Base interactions energy: -470.931 where: short stacking energy: -181.008 Base-Backbone interact. energy: 1.792 local terms energy: -177.153581 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: -142.200 (S_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: 334 Temperature: 1.050000 Total energy: -755.897662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.897662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.297662 (E_RNA) where: Base-Base interactions energy: -433.788 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.818 local terms energy: -182.691437 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: -138.600 (S_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: 334 Temperature: 1.100000 Total energy: -697.290465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.290465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.090465 (E_RNA) where: Base-Base interactions energy: -407.862 where: short stacking energy: -156.434 Base-Backbone interact. energy: -1.377 local terms energy: -154.851724 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: -133.200 (S_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: 334 Temperature: 1.150000 Total energy: -718.765282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.765282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.765282 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -168.363 Base-Backbone interact. energy: 1.348 local terms energy: -154.579376 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -698.115070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.115070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.315070 (E_RNA) where: Base-Base interactions energy: -408.291 where: short stacking energy: -139.637 Base-Backbone interact. energy: -1.323 local terms energy: -151.701528 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -611.983751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.983751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.183751 (E_RNA) where: Base-Base interactions energy: -347.532 where: short stacking energy: -136.239 Base-Backbone interact. energy: 3.284 local terms energy: -139.936095 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -561.702315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.702315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.102315 (E_RNA) where: Base-Base interactions energy: -303.669 where: short stacking energy: -116.244 Base-Backbone interact. energy: -1.291 local terms energy: -136.141856 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: -120.600 (S_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: 334 Temperature: 1.350000 Total energy: -528.448043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.448043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.648043 (E_RNA) where: Base-Base interactions energy: -310.032 where: short stacking energy: -125.469 Base-Backbone interact. energy: 0.037 local terms energy: -117.652130 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: -100.800 (S_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: 335 Temperature: 0.900000 Total energy: -816.631708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.631708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.431708 (E_RNA) where: Base-Base interactions energy: -492.931 where: short stacking energy: -188.357 Base-Backbone interact. energy: 2.195 local terms energy: -183.695338 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -790.209437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.209437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.809437 (E_RNA) where: Base-Base interactions energy: -460.656 where: short stacking energy: -178.995 Base-Backbone interact. energy: 4.477 local terms energy: -193.630378 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: -140.400 (S_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: 335 Temperature: 1.000000 Total energy: -779.990353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.990353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.990353 (E_RNA) where: Base-Base interactions energy: -464.701 where: short stacking energy: -163.177 Base-Backbone interact. energy: -2.137 local terms energy: -169.152268 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: -144.000 (S_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: 335 Temperature: 1.050000 Total energy: -725.884674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.884674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.684674 (E_RNA) where: Base-Base interactions energy: -413.650 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.652 local terms energy: -169.383355 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: -142.200 (S_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: 335 Temperature: 1.100000 Total energy: -695.560728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.560728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.960728 (E_RNA) where: Base-Base interactions energy: -394.987 where: short stacking energy: -161.687 Base-Backbone interact. energy: -1.138 local terms energy: -160.836172 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -703.916261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.916261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.916261 (E_RNA) where: Base-Base interactions energy: -398.644 where: short stacking energy: -139.443 Base-Backbone interact. energy: 1.101 local terms energy: -171.373188 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: -135.000 (S_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: 335 Temperature: 1.200000 Total energy: -746.519593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.519593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.519593 (E_RNA) where: Base-Base interactions energy: -446.321 where: short stacking energy: -172.964 Base-Backbone interact. energy: -1.234 local terms energy: -154.964014 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -631.185161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.185161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.185161 (E_RNA) where: Base-Base interactions energy: -353.539 where: short stacking energy: -144.907 Base-Backbone interact. energy: 0.789 local terms energy: -152.434879 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -588.934783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.934783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.934783 (E_RNA) where: Base-Base interactions energy: -333.548 where: short stacking energy: -140.460 Base-Backbone interact. energy: 2.041 local terms energy: -140.428017 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: -117.000 (S_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: 335 Temperature: 1.350000 Total energy: -517.780928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.780928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.980928 (E_RNA) where: Base-Base interactions energy: -298.926 where: short stacking energy: -120.021 Base-Backbone interact. energy: -1.006 local terms energy: -117.048356 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -4.595 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: -100.800 (S_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: -802.321758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.321758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.321758 (E_RNA) where: Base-Base interactions energy: -466.607 where: short stacking energy: -166.347 Base-Backbone interact. energy: 1.554 local terms energy: -193.268157 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -786.890522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.890522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.890522 (E_RNA) where: Base-Base interactions energy: -473.288 where: short stacking energy: -169.826 Base-Backbone interact. energy: -1.310 local terms energy: -168.293002 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: -144.000 (S_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: 336 Temperature: 1.000000 Total energy: -780.317737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.317737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.317737 (E_RNA) where: Base-Base interactions energy: -457.175 where: short stacking energy: -176.283 Base-Backbone interact. energy: -3.744 local terms energy: -175.399256 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -717.069156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.069156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.469156 (E_RNA) where: Base-Base interactions energy: -412.365 where: short stacking energy: -163.415 Base-Backbone interact. energy: 5.889 local terms energy: -171.993339 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -709.644320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.644320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.444320 (E_RNA) where: Base-Base interactions energy: -405.939 where: short stacking energy: -157.226 Base-Backbone interact. energy: 0.516 local terms energy: -171.021163 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: -133.200 (S_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: 336 Temperature: 1.150000 Total energy: -689.917219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.917219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.117219 (E_RNA) where: Base-Base interactions energy: -390.536 where: short stacking energy: -148.685 Base-Backbone interact. energy: 1.478 local terms energy: -164.058779 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -650.382362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.382362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.182362 (E_RNA) where: Base-Base interactions energy: -358.330 where: short stacking energy: -140.007 Base-Backbone interact. energy: -0.121 local terms energy: -167.731056 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -702.636515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.636515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.236515 (E_RNA) where: Base-Base interactions energy: -415.951 where: short stacking energy: -147.990 Base-Backbone interact. energy: -1.568 local terms energy: -144.717358 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -576.213208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.213208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.413208 (E_RNA) where: Base-Base interactions energy: -332.500 where: short stacking energy: -128.290 Base-Backbone interact. energy: -0.806 local terms energy: -124.107258 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: -118.800 (S_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: 336 Temperature: 1.350000 Total energy: -513.882369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.882369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.682369 (E_RNA) where: Base-Base interactions energy: -292.253 where: short stacking energy: -111.775 Base-Backbone interact. energy: 3.814 local terms energy: -128.243551 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: -97.200 (S_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: -811.860304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.860304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.860304 (E_RNA) where: Base-Base interactions energy: -485.961 where: short stacking energy: -189.170 Base-Backbone interact. energy: -0.835 local terms energy: -181.064122 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -786.336290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.336290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.336290 (E_RNA) where: Base-Base interactions energy: -480.517 where: short stacking energy: -173.433 Base-Backbone interact. energy: 6.933 local terms energy: -168.751870 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: -144.000 (S_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: 337 Temperature: 1.000000 Total energy: -764.514181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.514181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.714181 (E_RNA) where: Base-Base interactions energy: -452.841 where: short stacking energy: -169.687 Base-Backbone interact. energy: 5.085 local terms energy: -179.958395 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -729.264418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.264418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.464418 (E_RNA) where: Base-Base interactions energy: -423.794 where: short stacking energy: -171.132 Base-Backbone interact. energy: -2.124 local terms energy: -166.547269 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -714.257640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.257640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.057640 (E_RNA) where: Base-Base interactions energy: -422.552 where: short stacking energy: -156.297 Base-Backbone interact. energy: -1.027 local terms energy: -157.478874 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: -133.200 (S_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: 337 Temperature: 1.150000 Total energy: -704.126346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.126346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.926346 (E_RNA) where: Base-Base interactions energy: -417.814 where: short stacking energy: -141.132 Base-Backbone interact. energy: -0.452 local terms energy: -152.660832 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -650.466663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.466663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.266663 (E_RNA) where: Base-Base interactions energy: -378.739 where: short stacking energy: -148.275 Base-Backbone interact. energy: -1.134 local terms energy: -146.393298 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -699.528623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.528623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.728623 (E_RNA) where: Base-Base interactions energy: -403.381 where: short stacking energy: -148.739 Base-Backbone interact. energy: 1.738 local terms energy: -161.085701 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -580.036882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.036882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.236882 (E_RNA) where: Base-Base interactions energy: -310.719 where: short stacking energy: -115.301 Base-Backbone interact. energy: -1.232 local terms energy: -149.286032 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: -118.800 (S_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: 337 Temperature: 1.350000 Total energy: -491.152540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.152540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.352540 (E_RNA) where: Base-Base interactions energy: -265.695 where: short stacking energy: -100.284 Base-Backbone interact. energy: 0.715 local terms energy: -134.372921 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: -91.800 (S_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: 338 Temperature: 0.900000 Total energy: -812.962926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.962926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.362926 (E_RNA) where: Base-Base interactions energy: -493.647 where: short stacking energy: -187.386 Base-Backbone interact. energy: -1.228 local terms energy: -179.487947 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -796.545816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.545816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.345816 (E_RNA) where: Base-Base interactions energy: -473.036 where: short stacking energy: -176.390 Base-Backbone interact. energy: 4.940 local terms energy: -186.250179 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -757.005586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.005586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.405586 (E_RNA) where: Base-Base interactions energy: -435.665 where: short stacking energy: -180.218 Base-Backbone interact. energy: -0.530 local terms energy: -182.210929 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -783.290750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.290750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.890750 (E_RNA) where: Base-Base interactions energy: -479.282 where: short stacking energy: -184.571 Base-Backbone interact. energy: -0.779 local terms energy: -162.830525 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: -140.400 (S_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: 338 Temperature: 1.100000 Total energy: -732.950672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.950672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.750672 (E_RNA) where: Base-Base interactions energy: -433.659 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.781 local terms energy: -156.310745 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -694.286578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.286578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.886578 (E_RNA) where: Base-Base interactions energy: -393.338 where: short stacking energy: -151.158 Base-Backbone interact. energy: -1.530 local terms energy: -168.019138 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -710.500845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.500845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.300845 (E_RNA) where: Base-Base interactions energy: -414.382 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.958 local terms energy: -152.961548 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: -142.200 (S_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: 338 Temperature: 1.250000 Total energy: -622.801550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.801550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.201550 (E_RNA) where: Base-Base interactions energy: -360.949 where: short stacking energy: -141.345 Base-Backbone interact. energy: 0.235 local terms energy: -141.487226 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -598.277311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.277311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.677311 (E_RNA) where: Base-Base interactions energy: -356.884 where: short stacking energy: -137.493 Base-Backbone interact. energy: -0.723 local terms energy: -120.069571 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: -120.600 (S_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: 338 Temperature: 1.350000 Total energy: -457.428337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.428337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.628337 (E_RNA) where: Base-Base interactions energy: -239.634 where: short stacking energy: -101.739 Base-Backbone interact. energy: -1.258 local terms energy: -133.736663 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -20.115 Dist. restrs. and SS energy: -82.800 (S_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: 339 Temperature: 0.900000 Total energy: -806.974779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.974779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.974779 (E_RNA) where: Base-Base interactions energy: -478.656 where: short stacking energy: -176.531 Base-Backbone interact. energy: -0.937 local terms energy: -183.382586 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -810.479050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.479050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.279050 (E_RNA) where: Base-Base interactions energy: -490.755 where: short stacking energy: -188.628 Base-Backbone interact. energy: 6.122 local terms energy: -183.646032 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: -142.200 (S_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: 339 Temperature: 1.000000 Total energy: -738.682095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.682095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.282095 (E_RNA) where: Base-Base interactions energy: -425.192 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.752 local terms energy: -172.338179 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -762.494355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.494355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.294355 (E_RNA) where: Base-Base interactions energy: -442.750 where: short stacking energy: -169.292 Base-Backbone interact. energy: 0.364 local terms energy: -177.908164 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: -142.200 (S_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: 339 Temperature: 1.100000 Total energy: -741.556610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.556610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.356610 (E_RNA) where: Base-Base interactions energy: -417.006 where: short stacking energy: -160.274 Base-Backbone interact. energy: -1.140 local terms energy: -181.211114 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: -142.200 (S_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: 339 Temperature: 1.150000 Total energy: -718.207028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.207028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.607028 (E_RNA) where: Base-Base interactions energy: -405.994 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.578 local terms energy: -173.035112 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -691.870770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.870770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.670770 (E_RNA) where: Base-Base interactions energy: -392.175 where: short stacking energy: -155.709 Base-Backbone interact. energy: -1.229 local terms energy: -165.266382 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: -133.200 (S_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: 339 Temperature: 1.250000 Total energy: -625.417621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.417621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.217621 (E_RNA) where: Base-Base interactions energy: -333.641 where: short stacking energy: -133.045 Base-Backbone interact. energy: -0.098 local terms energy: -167.478855 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -592.936522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.936522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.736522 (E_RNA) where: Base-Base interactions energy: -341.321 where: short stacking energy: -149.155 Base-Backbone interact. energy: 3.693 local terms energy: -140.108574 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: -115.200 (S_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: 339 Temperature: 1.350000 Total energy: -479.479959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.479959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.279959 (E_RNA) where: Base-Base interactions energy: -265.096 where: short stacking energy: -95.702 Base-Backbone interact. energy: -0.170 local terms energy: -117.013986 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: -97.200 (S_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: -798.578251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.578251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.578251 (E_RNA) where: Base-Base interactions energy: -468.487 where: short stacking energy: -174.876 Base-Backbone interact. energy: -0.209 local terms energy: -185.881938 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -792.543182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.543182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.343182 (E_RNA) where: Base-Base interactions energy: -477.136 where: short stacking energy: -183.082 Base-Backbone interact. energy: -0.480 local terms energy: -172.726939 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -760.992922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.992922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.592922 (E_RNA) where: Base-Base interactions energy: -458.340 where: short stacking energy: -180.087 Base-Backbone interact. energy: 7.891 local terms energy: -170.143436 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: -140.400 (S_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: 340 Temperature: 1.050000 Total energy: -720.408117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.408117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.808117 (E_RNA) where: Base-Base interactions energy: -402.445 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.277 local terms energy: -179.085757 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: -138.600 (S_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: 340 Temperature: 1.100000 Total energy: -710.030913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.030913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.030913 (E_RNA) where: Base-Base interactions energy: -406.442 where: short stacking energy: -158.024 Base-Backbone interact. energy: 6.607 local terms energy: -166.196298 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -719.741211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.741211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.341211 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -167.039 Base-Backbone interact. energy: 0.935 local terms energy: -150.777853 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -641.701701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.701701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.501701 (E_RNA) where: Base-Base interactions energy: -356.254 where: short stacking energy: -147.890 Base-Backbone interact. energy: 3.459 local terms energy: -164.707057 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: -124.200 (S_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: 340 Temperature: 1.250000 Total energy: -684.813088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.813088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.013088 (E_RNA) where: Base-Base interactions energy: -403.755 where: short stacking energy: -157.653 Base-Backbone interact. energy: 0.216 local terms energy: -144.473943 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -613.233067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.233067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.633067 (E_RNA) where: Base-Base interactions energy: -355.006 where: short stacking energy: -122.320 Base-Backbone interact. energy: 3.530 local terms energy: -141.156757 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: -120.600 (S_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: 340 Temperature: 1.350000 Total energy: -481.392019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.392019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.392019 (E_RNA) where: Base-Base interactions energy: -272.243 where: short stacking energy: -108.358 Base-Backbone interact. energy: -0.185 local terms energy: -109.964145 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -11.629 Dist. restrs. and SS energy: -99.000 (S_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: -800.404452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.404452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.404452 (E_RNA) where: Base-Base interactions energy: -478.271 where: short stacking energy: -182.349 Base-Backbone interact. energy: 0.764 local terms energy: -178.897982 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: -144.000 (S_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: 341 Temperature: 0.950000 Total energy: -795.334466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.334466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.134466 (E_RNA) where: Base-Base interactions energy: -464.619 where: short stacking energy: -171.618 Base-Backbone interact. energy: -1.248 local terms energy: -187.268195 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -770.292859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.292859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.492859 (E_RNA) where: Base-Base interactions energy: -469.833 where: short stacking energy: -186.119 Base-Backbone interact. energy: 3.886 local terms energy: -167.545561 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -713.794160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.794160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.794160 (E_RNA) where: Base-Base interactions energy: -405.685 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.904 local terms energy: -163.204943 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -708.447537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.447537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.847537 (E_RNA) where: Base-Base interactions energy: -393.382 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.668 local terms energy: -175.797073 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -718.694568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.694568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.694568 (E_RNA) where: Base-Base interactions energy: -421.330 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.977 local terms energy: -152.387749 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -631.009144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.009144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.809144 (E_RNA) where: Base-Base interactions energy: -350.109 where: short stacking energy: -137.354 Base-Backbone interact. energy: 1.771 local terms energy: -158.471650 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: -124.200 (S_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: 341 Temperature: 1.250000 Total energy: -682.910215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.910215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.910215 (E_RNA) where: Base-Base interactions energy: -384.814 where: short stacking energy: -143.806 Base-Backbone interact. energy: -2.292 local terms energy: -160.804153 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -614.217355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.217355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.617355 (E_RNA) where: Base-Base interactions energy: -341.322 where: short stacking energy: -134.109 Base-Backbone interact. energy: -0.440 local terms energy: -151.855539 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: -120.600 (S_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: 341 Temperature: 1.350000 Total energy: -512.276649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.276649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.476649 (E_RNA) where: Base-Base interactions energy: -295.752 where: short stacking energy: -112.188 Base-Backbone interact. energy: 0.593 local terms energy: -116.316837 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: -100.800 (S_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: 342 Temperature: 0.900000 Total energy: -803.561673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.561673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.561673 (E_RNA) where: Base-Base interactions energy: -472.109 where: short stacking energy: -178.862 Base-Backbone interact. energy: -1.289 local terms energy: -186.163890 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: -144.000 (S_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: -786.076964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.076964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.076964 (E_RNA) where: Base-Base interactions energy: -462.409 where: short stacking energy: -183.098 Base-Backbone interact. energy: -2.772 local terms energy: -176.896347 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: -144.000 (S_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: -769.619750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.619750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.019750 (E_RNA) where: Base-Base interactions energy: -458.957 where: short stacking energy: -181.597 Base-Backbone interact. energy: 6.675 local terms energy: -178.737698 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -726.086280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.086280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.086280 (E_RNA) where: Base-Base interactions energy: -412.357 where: short stacking energy: -157.894 Base-Backbone interact. energy: -1.081 local terms energy: -168.647758 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -709.579053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.579053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.379053 (E_RNA) where: Base-Base interactions energy: -421.862 where: short stacking energy: -160.472 Base-Backbone interact. energy: 4.761 local terms energy: -150.277865 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -31.785 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -709.806070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.806070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.606070 (E_RNA) where: Base-Base interactions energy: -404.174 where: short stacking energy: -169.993 Base-Backbone interact. energy: 0.861 local terms energy: -173.292280 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -676.057603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.057603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.257603 (E_RNA) where: Base-Base interactions energy: -389.557 where: short stacking energy: -147.797 Base-Backbone interact. energy: 0.161 local terms energy: -149.861665 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: -136.800 (S_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: 342 Temperature: 1.250000 Total energy: -636.979352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.979352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.579352 (E_RNA) where: Base-Base interactions energy: -353.593 where: short stacking energy: -145.825 Base-Backbone interact. energy: 1.055 local terms energy: -162.041125 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -604.736044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.736044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.536044 (E_RNA) where: Base-Base interactions energy: -355.619 where: short stacking energy: -127.483 Base-Backbone interact. energy: -1.941 local terms energy: -122.976118 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: -124.200 (S_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: 342 Temperature: 1.350000 Total energy: -522.168406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.168406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.168406 (E_RNA) where: Base-Base interactions energy: -286.434 where: short stacking energy: -100.972 Base-Backbone interact. energy: -2.361 local terms energy: -125.372774 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -16.584 Dist. restrs. and SS energy: -108.000 (S_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: 343 Temperature: 0.900000 Total energy: -803.663101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.663101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.663101 (E_RNA) where: Base-Base interactions energy: -465.361 where: short stacking energy: -171.819 Base-Backbone interact. energy: -1.284 local terms energy: -193.018067 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -789.381824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.381824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.381824 (E_RNA) where: Base-Base interactions energy: -466.690 where: short stacking energy: -173.033 Base-Backbone interact. energy: 6.061 local terms energy: -184.752344 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: -144.000 (S_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: -779.997723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.997723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.797723 (E_RNA) where: Base-Base interactions energy: -468.495 where: short stacking energy: -174.553 Base-Backbone interact. energy: -0.787 local terms energy: -168.515829 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: -142.200 (S_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: 343 Temperature: 1.050000 Total energy: -731.480548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.480548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.080548 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.195 local terms energy: -156.078034 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: -140.400 (S_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: 343 Temperature: 1.100000 Total energy: -716.202793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.202793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.002793 (E_RNA) where: Base-Base interactions energy: -416.305 where: short stacking energy: -165.051 Base-Backbone interact. energy: 2.315 local terms energy: -160.012922 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -691.788803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.788803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.388803 (E_RNA) where: Base-Base interactions energy: -395.035 where: short stacking energy: -155.013 Base-Backbone interact. energy: -0.688 local terms energy: -164.665784 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: -131.400 (S_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: 343 Temperature: 1.200000 Total energy: -691.348628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.348628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.748628 (E_RNA) where: Base-Base interactions energy: -393.172 where: short stacking energy: -158.414 Base-Backbone interact. energy: -1.621 local terms energy: -157.955714 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: -138.600 (S_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: 343 Temperature: 1.250000 Total energy: -596.106323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.106323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.706323 (E_RNA) where: Base-Base interactions energy: -326.939 where: short stacking energy: -121.304 Base-Backbone interact. energy: -0.626 local terms energy: -146.141147 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: -122.400 (S_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: 343 Temperature: 1.300000 Total energy: -633.114600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.114600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.714600 (E_RNA) where: Base-Base interactions energy: -360.932 where: short stacking energy: -152.832 Base-Backbone interact. energy: 0.460 local terms energy: -150.242651 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: -122.400 (S_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: 343 Temperature: 1.350000 Total energy: -547.328963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.328963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.928963 (E_RNA) where: Base-Base interactions energy: -309.193 where: short stacking energy: -123.835 Base-Backbone interact. energy: -0.698 local terms energy: -124.037187 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. 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: -792.414124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.414124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.214124 (E_RNA) where: Base-Base interactions energy: -463.438 where: short stacking energy: -175.760 Base-Backbone interact. energy: -1.939 local terms energy: -184.836965 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: -142.200 (S_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: 344 Temperature: 0.950000 Total energy: -793.329812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.329812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.329812 (E_RNA) where: Base-Base interactions energy: -467.989 where: short stacking energy: -178.943 Base-Backbone interact. energy: 6.114 local terms energy: -187.455655 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: -144.000 (S_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: 344 Temperature: 1.000000 Total energy: -757.481319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.481319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.481319 (E_RNA) where: Base-Base interactions energy: -421.726 where: short stacking energy: -152.766 Base-Backbone interact. energy: -2.007 local terms energy: -189.749041 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -761.695198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.695198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.495198 (E_RNA) where: Base-Base interactions energy: -439.230 where: short stacking energy: -164.241 Base-Backbone interact. energy: -1.652 local terms energy: -178.613440 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -691.539984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.539984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.939984 (E_RNA) where: Base-Base interactions energy: -406.027 where: short stacking energy: -147.203 Base-Backbone interact. energy: -1.602 local terms energy: -154.311535 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: -129.600 (S_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: 344 Temperature: 1.150000 Total energy: -705.638454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.638454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.238454 (E_RNA) where: Base-Base interactions energy: -405.437 where: short stacking energy: -155.067 Base-Backbone interact. energy: -1.210 local terms energy: -158.591923 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: -140.400 (S_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: 344 Temperature: 1.200000 Total energy: -693.904828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.904828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.504828 (E_RNA) where: Base-Base interactions energy: -383.923 where: short stacking energy: -145.898 Base-Backbone interact. energy: -1.945 local terms energy: -167.637024 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: -140.400 (S_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: 344 Temperature: 1.250000 Total energy: -623.296290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.296290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.496290 (E_RNA) where: Base-Base interactions energy: -352.349 where: short stacking energy: -141.498 Base-Backbone interact. energy: -1.093 local terms energy: -142.053931 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: -127.800 (S_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: 344 Temperature: 1.300000 Total energy: -624.314164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.314164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.514164 (E_RNA) where: Base-Base interactions energy: -362.833 where: short stacking energy: -155.940 Base-Backbone interact. energy: 1.815 local terms energy: -144.496688 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: -118.800 (S_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: 344 Temperature: 1.350000 Total energy: -536.588927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.588927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.388927 (E_RNA) where: Base-Base interactions energy: -304.103 where: short stacking energy: -105.700 Base-Backbone interact. energy: 0.676 local terms energy: -117.962453 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. 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: -805.156815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.156815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.156815 (E_RNA) where: Base-Base interactions energy: -469.213 where: short stacking energy: -184.615 Base-Backbone interact. energy: -2.760 local terms energy: -189.183694 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: -144.000 (S_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: 345 Temperature: 0.950000 Total energy: -800.032622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.032622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.832622 (E_RNA) where: Base-Base interactions energy: -462.793 where: short stacking energy: -182.655 Base-Backbone interact. energy: -0.645 local terms energy: -194.394719 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: -142.200 (S_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: 345 Temperature: 1.000000 Total energy: -765.223171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.223171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.223171 (E_RNA) where: Base-Base interactions energy: -440.815 where: short stacking energy: -155.523 Base-Backbone interact. energy: 0.484 local terms energy: -180.892141 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -764.289201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.289201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.289201 (E_RNA) where: Base-Base interactions energy: -457.803 where: short stacking energy: -171.808 Base-Backbone interact. energy: -1.103 local terms energy: -170.382909 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -702.889177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.889177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.689177 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -160.302 Base-Backbone interact. energy: 0.071 local terms energy: -157.274430 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: -133.200 (S_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: 345 Temperature: 1.150000 Total energy: -713.463626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.463626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.463626 (E_RNA) where: Base-Base interactions energy: -417.523 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.833 local terms energy: -151.107340 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: -144.000 (S_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: 345 Temperature: 1.200000 Total energy: -704.824065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.824065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.824065 (E_RNA) where: Base-Base interactions energy: -401.844 where: short stacking energy: -153.879 Base-Backbone interact. energy: -0.502 local terms energy: -158.478033 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: -144.000 (S_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: 345 Temperature: 1.250000 Total energy: -618.805735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.805735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.005735 (E_RNA) where: Base-Base interactions energy: -353.287 where: short stacking energy: -133.741 Base-Backbone interact. energy: -0.683 local terms energy: -137.035372 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -574.553226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.553226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.553226 (E_RNA) where: Base-Base interactions energy: -320.305 where: short stacking energy: -126.956 Base-Backbone interact. energy: -0.588 local terms energy: -136.660820 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -32.571 Dist. restrs. and SS energy: -117.000 (S_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: 345 Temperature: 1.350000 Total energy: -551.345562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.345562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.145562 (E_RNA) where: Base-Base interactions energy: -325.279 where: short stacking energy: -129.306 Base-Backbone interact. energy: -1.006 local terms energy: -109.860842 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -29.532 Dist. restrs. and SS energy: -115.200 (S_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: 346 Temperature: 0.900000 Total energy: -801.728236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.728236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.528236 (E_RNA) where: Base-Base interactions energy: -473.459 where: short stacking energy: -189.259 Base-Backbone interact. energy: -0.958 local terms energy: -185.111182 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -798.782590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.782590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.782590 (E_RNA) where: Base-Base interactions energy: -467.805 where: short stacking energy: -175.842 Base-Backbone interact. energy: -1.801 local terms energy: -185.177150 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: -144.000 (S_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: 346 Temperature: 1.000000 Total energy: -766.175494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.175494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.375494 (E_RNA) where: Base-Base interactions energy: -459.126 where: short stacking energy: -173.520 Base-Backbone interact. energy: -1.162 local terms energy: -169.086679 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: -136.800 (S_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: 346 Temperature: 1.050000 Total energy: -766.639819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.639819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.439819 (E_RNA) where: Base-Base interactions energy: -446.934 where: short stacking energy: -171.456 Base-Backbone interact. energy: 1.228 local terms energy: -178.733623 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: -142.200 (S_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: 346 Temperature: 1.100000 Total energy: -733.195447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.195447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.195447 (E_RNA) where: Base-Base interactions energy: -429.464 where: short stacking energy: -163.506 Base-Backbone interact. energy: 0.177 local terms energy: -168.908505 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -680.562536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.562536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.762536 (E_RNA) where: Base-Base interactions energy: -386.588 where: short stacking energy: -147.140 Base-Backbone interact. energy: 0.617 local terms energy: -166.791876 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: -127.800 (S_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: 346 Temperature: 1.200000 Total energy: -694.668657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.668657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.668657 (E_RNA) where: Base-Base interactions energy: -396.930 where: short stacking energy: -141.778 Base-Backbone interact. energy: -1.833 local terms energy: -151.905831 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: -144.000 (S_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: 346 Temperature: 1.250000 Total energy: -623.684937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.684937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.084937 (E_RNA) where: Base-Base interactions energy: -343.320 where: short stacking energy: -133.406 Base-Backbone interact. energy: 0.868 local terms energy: -151.633436 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: -129.600 (S_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: 346 Temperature: 1.300000 Total energy: -587.353069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.353069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.553069 (E_RNA) where: Base-Base interactions energy: -336.940 where: short stacking energy: -116.422 Base-Backbone interact. energy: 0.098 local terms energy: -131.712003 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -584.044623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.044623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.044623 (E_RNA) where: Base-Base interactions energy: -320.836 where: short stacking energy: -125.230 Base-Backbone interact. energy: -0.829 local terms energy: -136.379368 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: -126.000 (S_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: 347 Temperature: 0.900000 Total energy: -792.144433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.144433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.944433 (E_RNA) where: Base-Base interactions energy: -469.213 where: short stacking energy: -179.170 Base-Backbone interact. energy: -1.199 local terms energy: -179.532396 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: -142.200 (S_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: 347 Temperature: 0.950000 Total energy: -784.036274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.036274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.236274 (E_RNA) where: Base-Base interactions energy: -475.765 where: short stacking energy: -186.898 Base-Backbone interact. energy: -1.011 local terms energy: -170.459542 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -791.599223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.599223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.599223 (E_RNA) where: Base-Base interactions energy: -463.873 where: short stacking energy: -173.143 Base-Backbone interact. energy: 0.743 local terms energy: -184.469192 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: -144.000 (S_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: 347 Temperature: 1.050000 Total energy: -756.139910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.139910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.139910 (E_RNA) where: Base-Base interactions energy: -427.740 where: short stacking energy: -152.470 Base-Backbone interact. energy: -1.654 local terms energy: -182.745531 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: -144.000 (S_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: 347 Temperature: 1.100000 Total energy: -726.445202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.445202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.645202 (E_RNA) where: Base-Base interactions energy: -415.440 where: short stacking energy: -154.933 Base-Backbone interact. energy: -1.141 local terms energy: -173.064609 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -700.492176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.492176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.092176 (E_RNA) where: Base-Base interactions energy: -401.445 where: short stacking energy: -153.188 Base-Backbone interact. energy: -0.753 local terms energy: -157.894178 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: -140.400 (S_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: 347 Temperature: 1.200000 Total energy: -697.737435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.737435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.337435 (E_RNA) where: Base-Base interactions energy: -387.269 where: short stacking energy: -147.583 Base-Backbone interact. energy: -1.947 local terms energy: -168.121738 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: -140.400 (S_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: 347 Temperature: 1.250000 Total energy: -595.611844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.611844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.811844 (E_RNA) where: Base-Base interactions energy: -331.553 where: short stacking energy: -125.983 Base-Backbone interact. energy: -2.683 local terms energy: -142.576121 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: -118.800 (S_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: 347 Temperature: 1.300000 Total energy: -603.717520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.717520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.317520 (E_RNA) where: Base-Base interactions energy: -349.919 where: short stacking energy: -136.031 Base-Backbone interact. energy: 2.588 local terms energy: -133.986448 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -576.901641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.901641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.501641 (E_RNA) where: Base-Base interactions energy: -316.599 where: short stacking energy: -128.528 Base-Backbone interact. energy: -0.341 local terms energy: -146.561336 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: -113.400 (S_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: 348 Temperature: 0.900000 Total energy: -797.464414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.464414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.664414 (E_RNA) where: Base-Base interactions energy: -474.667 where: short stacking energy: -185.148 Base-Backbone interact. energy: -0.175 local terms energy: -185.821975 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: -136.800 (S_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: 348 Temperature: 0.950000 Total energy: -784.913693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.913693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.513693 (E_RNA) where: Base-Base interactions energy: -462.172 where: short stacking energy: -180.133 Base-Backbone interact. energy: -0.951 local terms energy: -181.390928 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -792.069954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.069954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.869954 (E_RNA) where: Base-Base interactions energy: -475.703 where: short stacking energy: -189.295 Base-Backbone interact. energy: 1.117 local terms energy: -175.284000 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -738.467096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.467096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.867096 (E_RNA) where: Base-Base interactions energy: -432.698 where: short stacking energy: -154.228 Base-Backbone interact. energy: 0.134 local terms energy: -167.302276 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -726.936329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.936329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.536329 (E_RNA) where: Base-Base interactions energy: -421.855 where: short stacking energy: -169.548 Base-Backbone interact. energy: 0.997 local terms energy: -165.678341 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -721.028390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.028390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828390 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.493 local terms energy: -169.981976 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: -133.200 (S_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: 348 Temperature: 1.200000 Total energy: -710.462787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.462787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.062787 (E_RNA) where: Base-Base interactions energy: -405.137 where: short stacking energy: -154.097 Base-Backbone interact. energy: 0.166 local terms energy: -165.091563 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: -140.400 (S_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: 348 Temperature: 1.250000 Total energy: -579.292313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.292313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.292313 (E_RNA) where: Base-Base interactions energy: -312.259 where: short stacking energy: -128.209 Base-Backbone interact. energy: -1.355 local terms energy: -148.678078 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: -117.000 (S_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: 348 Temperature: 1.300000 Total energy: -620.818013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.818013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.818013 (E_RNA) where: Base-Base interactions energy: -355.733 where: short stacking energy: -146.392 Base-Backbone interact. energy: 2.465 local terms energy: -141.549664 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -566.806960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.806960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.006960 (E_RNA) where: Base-Base interactions energy: -315.423 where: short stacking energy: -118.166 Base-Backbone interact. energy: -0.318 local terms energy: -141.266197 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: -109.800 (S_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: 349 Temperature: 0.900000 Total energy: -797.446532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.446532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.646532 (E_RNA) where: Base-Base interactions energy: -467.245 where: short stacking energy: -184.949 Base-Backbone interact. energy: -0.662 local terms energy: -192.738646 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: -136.800 (S_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: 349 Temperature: 0.950000 Total energy: -803.317000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.317000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.317000 (E_RNA) where: Base-Base interactions energy: -486.694 where: short stacking energy: -186.639 Base-Backbone interact. energy: -0.862 local terms energy: -171.760649 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: -144.000 (S_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: 349 Temperature: 1.000000 Total energy: -767.629838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.629838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.429838 (E_RNA) where: Base-Base interactions energy: -454.037 where: short stacking energy: -173.189 Base-Backbone interact. energy: -0.737 local terms energy: -170.656223 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -749.304172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.304172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.104172 (E_RNA) where: Base-Base interactions energy: -436.804 where: short stacking energy: -161.037 Base-Backbone interact. energy: -1.235 local terms energy: -169.064387 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -707.357238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.357238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.957238 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -174.838 Base-Backbone interact. energy: 4.473 local terms energy: -149.137722 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: -140.400 (S_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: 349 Temperature: 1.150000 Total energy: -705.739398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.739398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.339398 (E_RNA) where: Base-Base interactions energy: -407.906 where: short stacking energy: -166.879 Base-Backbone interact. energy: -1.344 local terms energy: -165.090286 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -694.779777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.779777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.779777 (E_RNA) where: Base-Base interactions energy: -408.130 where: short stacking energy: -159.774 Base-Backbone interact. energy: 0.763 local terms energy: -152.412891 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: -135.000 (S_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: 349 Temperature: 1.250000 Total energy: -603.740968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.740968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.940968 (E_RNA) where: Base-Base interactions energy: -330.116 where: short stacking energy: -129.888 Base-Backbone interact. energy: -0.650 local terms energy: -145.174407 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: -127.800 (S_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: 349 Temperature: 1.300000 Total energy: -573.492322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.492322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.492322 (E_RNA) where: Base-Base interactions energy: -315.120 where: short stacking energy: -122.671 Base-Backbone interact. energy: 5.346 local terms energy: -137.718698 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -26.422 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -584.625495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.625495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.625495 (E_RNA) where: Base-Base interactions energy: -342.070 where: short stacking energy: -135.237 Base-Backbone interact. energy: 4.225 local terms energy: -120.780535 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: -126.000 (S_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: 350 Temperature: 0.900000 Total energy: -806.935469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.935469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.935469 (E_RNA) where: Base-Base interactions energy: -481.950 where: short stacking energy: -193.219 Base-Backbone interact. energy: -0.894 local terms energy: -189.092077 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -793.667468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.667468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.467468 (E_RNA) where: Base-Base interactions energy: -457.600 where: short stacking energy: -186.726 Base-Backbone interact. energy: -0.755 local terms energy: -193.113262 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: -142.200 (S_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: 350 Temperature: 1.000000 Total energy: -755.331112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.331112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.931112 (E_RNA) where: Base-Base interactions energy: -445.219 where: short stacking energy: -167.412 Base-Backbone interact. energy: 1.254 local terms energy: -170.966913 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: -140.400 (S_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: 350 Temperature: 1.050000 Total energy: -758.469522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.469522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.269522 (E_RNA) where: Base-Base interactions energy: -456.043 where: short stacking energy: -169.172 Base-Backbone interact. energy: -1.059 local terms energy: -159.167293 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -728.763736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.763736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.763736 (E_RNA) where: Base-Base interactions energy: -424.559 where: short stacking energy: -164.462 Base-Backbone interact. energy: -1.014 local terms energy: -168.190222 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -695.112402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.112402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.712402 (E_RNA) where: Base-Base interactions energy: -393.652 where: short stacking energy: -139.880 Base-Backbone interact. energy: 3.465 local terms energy: -164.525425 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: -140.400 (S_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: 350 Temperature: 1.200000 Total energy: -712.016171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.016171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.616171 (E_RNA) where: Base-Base interactions energy: -408.016 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.140 local terms energy: -163.460402 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: -140.400 (S_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: 350 Temperature: 1.250000 Total energy: -626.356089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.356089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.556089 (E_RNA) where: Base-Base interactions energy: -344.747 where: short stacking energy: -133.896 Base-Backbone interact. energy: -0.700 local terms energy: -153.109203 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -587.530236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.530236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.130236 (E_RNA) where: Base-Base interactions energy: -333.192 where: short stacking energy: -129.703 Base-Backbone interact. energy: -1.145 local terms energy: -130.792350 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: -122.400 (S_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: 350 Temperature: 1.350000 Total energy: -575.928922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.928922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.728922 (E_RNA) where: Base-Base interactions energy: -335.701 where: short stacking energy: -126.847 Base-Backbone interact. energy: 0.209 local terms energy: -116.237464 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: -124.200 (S_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: 351 Temperature: 0.900000 Total energy: -800.526221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.526221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.726221 (E_RNA) where: Base-Base interactions energy: -475.756 where: short stacking energy: -187.838 Base-Backbone interact. energy: -1.210 local terms energy: -186.760648 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: -136.800 (S_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: 351 Temperature: 0.950000 Total energy: -799.146083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.146083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.146083 (E_RNA) where: Base-Base interactions energy: -472.467 where: short stacking energy: -184.954 Base-Backbone interact. energy: -2.271 local terms energy: -180.408052 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -751.788341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.788341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.788341 (E_RNA) where: Base-Base interactions energy: -430.790 where: short stacking energy: -166.709 Base-Backbone interact. energy: -1.633 local terms energy: -184.365110 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: -135.000 (S_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: 351 Temperature: 1.050000 Total energy: -757.085478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.085478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.085478 (E_RNA) where: Base-Base interactions energy: -452.407 where: short stacking energy: -172.845 Base-Backbone interact. energy: -0.565 local terms energy: -160.112626 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -733.059972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.059972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.259972 (E_RNA) where: Base-Base interactions energy: -419.880 where: short stacking energy: -178.992 Base-Backbone interact. energy: 0.344 local terms energy: -176.724478 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: -136.800 (S_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: 351 Temperature: 1.150000 Total energy: -723.308409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.308409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.308409 (E_RNA) where: Base-Base interactions energy: -413.032 where: short stacking energy: -155.591 Base-Backbone interact. energy: -0.880 local terms energy: -165.396301 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -660.116449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.116449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.316449 (E_RNA) where: Base-Base interactions energy: -361.710 where: short stacking energy: -133.139 Base-Backbone interact. energy: 0.420 local terms energy: -171.026727 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: -127.800 (S_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: 351 Temperature: 1.250000 Total energy: -608.877484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.877484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.877484 (E_RNA) where: Base-Base interactions energy: -342.703 where: short stacking energy: -133.930 Base-Backbone interact. energy: -0.918 local terms energy: -148.256218 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: -117.000 (S_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: 351 Temperature: 1.300000 Total energy: -588.678212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.678212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.678212 (E_RNA) where: Base-Base interactions energy: -319.824 where: short stacking energy: -127.987 Base-Backbone interact. energy: -0.571 local terms energy: -142.283176 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: -126.000 (S_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: 351 Temperature: 1.350000 Total energy: -576.990403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.990403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.790403 (E_RNA) where: Base-Base interactions energy: -323.812 where: short stacking energy: -129.627 Base-Backbone interact. energy: -2.735 local terms energy: -135.243174 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: -115.200 (S_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: 352 Temperature: 0.900000 Total energy: -810.258594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.258594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.058594 (E_RNA) where: Base-Base interactions energy: -481.212 where: short stacking energy: -184.496 Base-Backbone interact. energy: 0.994 local terms energy: -187.840582 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: -142.200 (S_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: 352 Temperature: 0.950000 Total energy: -769.374777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.374777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.174777 (E_RNA) where: Base-Base interactions energy: -464.850 where: short stacking energy: -178.622 Base-Backbone interact. energy: -0.444 local terms energy: -170.881105 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: -133.200 (S_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: 352 Temperature: 1.000000 Total energy: -766.769276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.769276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.569276 (E_RNA) where: Base-Base interactions energy: -455.069 where: short stacking energy: -171.785 Base-Backbone interact. energy: 1.013 local terms energy: -170.513320 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: -142.200 (S_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: 352 Temperature: 1.050000 Total energy: -730.341695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.341695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.141695 (E_RNA) where: Base-Base interactions energy: -423.745 where: short stacking energy: -170.910 Base-Backbone interact. energy: -1.111 local terms energy: -172.285995 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: -133.200 (S_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: 352 Temperature: 1.100000 Total energy: -715.692035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.692035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.092035 (E_RNA) where: Base-Base interactions energy: -410.230 where: short stacking energy: -156.023 Base-Backbone interact. energy: -1.261 local terms energy: -165.600921 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -720.005362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.005362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.805362 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -167.669 Base-Backbone interact. energy: -1.058 local terms energy: -158.322026 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -670.455414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.455414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.855414 (E_RNA) where: Base-Base interactions energy: -376.149 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.880 local terms energy: -154.826204 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -601.413407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.413407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.413407 (E_RNA) where: Base-Base interactions energy: -336.616 where: short stacking energy: -144.577 Base-Backbone interact. energy: 1.170 local terms energy: -148.967404 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: -117.000 (S_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: 352 Temperature: 1.300000 Total energy: -595.568682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.568682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.568682 (E_RNA) where: Base-Base interactions energy: -338.686 where: short stacking energy: -127.936 Base-Backbone interact. energy: -1.882 local terms energy: -138.000886 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: -117.000 (S_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: 352 Temperature: 1.350000 Total energy: -581.222973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.222973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.422973 (E_RNA) where: Base-Base interactions energy: -312.076 where: short stacking energy: -111.174 Base-Backbone interact. energy: -0.631 local terms energy: -140.716409 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: -127.800 (S_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: 353 Temperature: 0.900000 Total energy: -799.774456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.774456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.774456 (E_RNA) where: Base-Base interactions energy: -474.299 where: short stacking energy: -184.576 Base-Backbone interact. energy: -1.730 local terms energy: -179.745159 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: -144.000 (S_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: 353 Temperature: 0.950000 Total energy: -776.787401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.787401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.587401 (E_RNA) where: Base-Base interactions energy: -457.158 where: short stacking energy: -172.034 Base-Backbone interact. energy: 3.069 local terms energy: -180.498325 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -763.504995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.504995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.304995 (E_RNA) where: Base-Base interactions energy: -451.966 where: short stacking energy: -175.425 Base-Backbone interact. energy: 0.753 local terms energy: -170.091800 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -746.151134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.151134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.951134 (E_RNA) where: Base-Base interactions energy: -426.869 where: short stacking energy: -169.191 Base-Backbone interact. energy: -1.234 local terms energy: -175.848730 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: -142.200 (S_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: 353 Temperature: 1.100000 Total energy: -713.029042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.029042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.229042 (E_RNA) where: Base-Base interactions energy: -399.525 where: short stacking energy: -152.681 Base-Backbone interact. energy: -1.965 local terms energy: -174.739598 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -724.296967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.296967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.096967 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -164.155 Base-Backbone interact. energy: 1.253 local terms energy: -171.596112 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -685.251824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.251824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.451824 (E_RNA) where: Base-Base interactions energy: -394.320 where: short stacking energy: -151.268 Base-Backbone interact. energy: 3.136 local terms energy: -157.267544 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: -136.800 (S_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: 353 Temperature: 1.250000 Total energy: -588.602371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.602371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.002371 (E_RNA) where: Base-Base interactions energy: -328.006 where: short stacking energy: -129.831 Base-Backbone interact. energy: -1.731 local terms energy: -138.265715 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -601.986617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.986617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.786617 (E_RNA) where: Base-Base interactions energy: -337.484 where: short stacking energy: -126.226 Base-Backbone interact. energy: -0.749 local terms energy: -148.553290 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: -115.200 (S_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: 353 Temperature: 1.350000 Total energy: -591.385012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.385012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.785012 (E_RNA) where: Base-Base interactions energy: -331.162 where: short stacking energy: -144.890 Base-Backbone interact. energy: -2.136 local terms energy: -137.487344 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: -120.600 (S_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: 354 Temperature: 0.900000 Total energy: -794.877849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.877849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.877849 (E_RNA) where: Base-Base interactions energy: -470.317 where: short stacking energy: -176.812 Base-Backbone interact. energy: -1.245 local terms energy: -179.316054 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: -144.000 (S_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: 354 Temperature: 0.950000 Total energy: -793.350850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.350850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.950850 (E_RNA) where: Base-Base interactions energy: -473.491 where: short stacking energy: -182.055 Base-Backbone interact. energy: -0.804 local terms energy: -178.656195 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: -140.400 (S_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: 354 Temperature: 1.000000 Total energy: -740.520077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.520077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.120077 (E_RNA) where: Base-Base interactions energy: -444.260 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.251 local terms energy: -155.609085 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -759.755933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.755933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.555933 (E_RNA) where: Base-Base interactions energy: -446.721 where: short stacking energy: -173.964 Base-Backbone interact. energy: -1.743 local terms energy: -169.091686 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: -142.200 (S_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: 354 Temperature: 1.100000 Total energy: -750.682437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.682437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.882437 (E_RNA) where: Base-Base interactions energy: -441.502 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.119 local terms energy: -172.261019 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -713.902351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.902351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.702351 (E_RNA) where: Base-Base interactions energy: -408.737 where: short stacking energy: -157.791 Base-Backbone interact. energy: -1.070 local terms energy: -170.895313 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -664.954511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.954511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.354511 (E_RNA) where: Base-Base interactions energy: -389.599 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.447 local terms energy: -145.307939 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: -129.600 (S_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: 354 Temperature: 1.250000 Total energy: -593.137902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.137902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.137902 (E_RNA) where: Base-Base interactions energy: -320.935 where: short stacking energy: -124.205 Base-Backbone interact. energy: -0.399 local terms energy: -145.804125 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: -126.000 (S_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: 354 Temperature: 1.300000 Total energy: -564.395829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.395829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.195829 (E_RNA) where: Base-Base interactions energy: -318.874 where: short stacking energy: -122.849 Base-Backbone interact. energy: 0.459 local terms energy: -130.781170 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -609.620879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.620879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.820879 (E_RNA) where: Base-Base interactions energy: -345.720 where: short stacking energy: -135.885 Base-Backbone interact. energy: 0.330 local terms energy: -136.430625 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: -127.800 (S_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: 355 Temperature: 0.900000 Total energy: -807.394045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.394045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.194045 (E_RNA) where: Base-Base interactions energy: -470.351 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.798 local terms energy: -194.045034 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: -142.200 (S_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: 355 Temperature: 0.950000 Total energy: -780.872432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.872432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.672432 (E_RNA) where: Base-Base interactions energy: -470.424 where: short stacking energy: -169.467 Base-Backbone interact. energy: -2.249 local terms energy: -165.999608 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: -142.200 (S_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: 355 Temperature: 1.000000 Total energy: -752.885807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.885807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.885807 (E_RNA) where: Base-Base interactions energy: -429.050 where: short stacking energy: -163.437 Base-Backbone interact. energy: -1.704 local terms energy: -178.131787 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: -144.000 (S_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: 355 Temperature: 1.050000 Total energy: -757.767634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.767634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.167634 (E_RNA) where: Base-Base interactions energy: -456.371 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.095 local terms energy: -162.702038 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: -138.600 (S_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: 355 Temperature: 1.100000 Total energy: -748.830429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.830429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.830429 (E_RNA) where: Base-Base interactions energy: -435.655 where: short stacking energy: -165.252 Base-Backbone interact. energy: -1.945 local terms energy: -167.229730 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -715.228608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.228608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.028608 (E_RNA) where: Base-Base interactions energy: -409.274 where: short stacking energy: -150.781 Base-Backbone interact. energy: 1.277 local terms energy: -174.031015 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -680.488162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.488162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.488162 (E_RNA) where: Base-Base interactions energy: -374.001 where: short stacking energy: -145.347 Base-Backbone interact. energy: -0.968 local terms energy: -170.519043 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: -135.000 (S_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: 355 Temperature: 1.250000 Total energy: -613.491873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.491873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.691873 (E_RNA) where: Base-Base interactions energy: -336.306 where: short stacking energy: -133.103 Base-Backbone interact. energy: -0.452 local terms energy: -148.933737 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: -127.800 (S_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: 355 Temperature: 1.300000 Total energy: -592.924096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.924096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.924096 (E_RNA) where: Base-Base interactions energy: -321.546 where: short stacking energy: -121.013 Base-Backbone interact. energy: -1.164 local terms energy: -144.213874 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -596.577212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.577212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.777212 (E_RNA) where: Base-Base interactions energy: -340.950 where: short stacking energy: -141.489 Base-Backbone interact. energy: 0.694 local terms energy: -137.520501 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: -118.800 (S_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: 356 Temperature: 0.900000 Total energy: -798.220154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.220154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.820154 (E_RNA) where: Base-Base interactions energy: -483.000 where: short stacking energy: -192.828 Base-Backbone interact. energy: -0.118 local terms energy: -174.702327 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: -140.400 (S_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: 356 Temperature: 0.950000 Total energy: -796.944210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.944210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.944210 (E_RNA) where: Base-Base interactions energy: -474.035 where: short stacking energy: -181.186 Base-Backbone interact. energy: -1.469 local terms energy: -177.439850 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: -144.000 (S_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: 356 Temperature: 1.000000 Total energy: -756.442633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.442633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.642633 (E_RNA) where: Base-Base interactions energy: -439.141 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.890 local terms energy: -179.611242 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -735.719864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.719864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.719864 (E_RNA) where: Base-Base interactions energy: -426.017 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.213 local terms energy: -165.489723 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: -144.000 (S_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: 356 Temperature: 1.100000 Total energy: -721.407495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.407495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.207495 (E_RNA) where: Base-Base interactions energy: -413.177 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.871 local terms energy: -174.159347 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: -133.200 (S_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: 356 Temperature: 1.150000 Total energy: -696.491147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.491147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.291147 (E_RNA) where: Base-Base interactions energy: -396.279 where: short stacking energy: -154.962 Base-Backbone interact. energy: -1.819 local terms energy: -156.193003 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -671.856879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.856879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.456879 (E_RNA) where: Base-Base interactions energy: -372.508 where: short stacking energy: -152.869 Base-Backbone interact. energy: -0.475 local terms energy: -167.474596 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: -131.400 (S_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: 356 Temperature: 1.250000 Total energy: -611.581026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.581026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.781026 (E_RNA) where: Base-Base interactions energy: -339.471 where: short stacking energy: -129.917 Base-Backbone interact. energy: 0.136 local terms energy: -144.446422 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -592.840941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.840941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.840941 (E_RNA) where: Base-Base interactions energy: -330.448 where: short stacking energy: -119.445 Base-Backbone interact. energy: -0.780 local terms energy: -135.613080 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: -126.000 (S_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: 356 Temperature: 1.350000 Total energy: -607.313721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.313721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.713721 (E_RNA) where: Base-Base interactions energy: -327.460 where: short stacking energy: -133.670 Base-Backbone interact. energy: -0.609 local terms energy: -149.645030 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: -129.600 (S_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: 357 Temperature: 0.900000 Total energy: -793.290695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.290695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.890695 (E_RNA) where: Base-Base interactions energy: -473.455 where: short stacking energy: -176.137 Base-Backbone interact. energy: -1.595 local terms energy: -177.840558 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: -140.400 (S_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: 357 Temperature: 0.950000 Total energy: -792.598811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.598811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.398811 (E_RNA) where: Base-Base interactions energy: -459.847 where: short stacking energy: -176.387 Base-Backbone interact. energy: -1.783 local terms energy: -188.768710 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: -142.200 (S_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: 357 Temperature: 1.000000 Total energy: -744.086615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.086615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.286615 (E_RNA) where: Base-Base interactions energy: -431.268 where: short stacking energy: -172.266 Base-Backbone interact. energy: -0.752 local terms energy: -175.266015 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -716.622312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.622312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.022312 (E_RNA) where: Base-Base interactions energy: -401.186 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.669 local terms energy: -176.167766 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: -138.600 (S_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: 357 Temperature: 1.100000 Total energy: -705.315249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.315249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.515249 (E_RNA) where: Base-Base interactions energy: -401.896 where: short stacking energy: -151.121 Base-Backbone interact. energy: -1.460 local terms energy: -165.159324 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: -136.800 (S_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: 357 Temperature: 1.150000 Total energy: -701.204183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.204183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.804183 (E_RNA) where: Base-Base interactions energy: -402.833 where: short stacking energy: -150.168 Base-Backbone interact. energy: -0.337 local terms energy: -157.634930 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -658.478395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.478395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.878395 (E_RNA) where: Base-Base interactions energy: -365.456 where: short stacking energy: -139.750 Base-Backbone interact. energy: -0.858 local terms energy: -162.564886 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: -129.600 (S_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: 357 Temperature: 1.250000 Total energy: -599.438836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.438836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.038836 (E_RNA) where: Base-Base interactions energy: -350.357 where: short stacking energy: -128.310 Base-Backbone interact. energy: -0.390 local terms energy: -135.291919 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: -113.400 (S_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: 357 Temperature: 1.300000 Total energy: -608.158956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.158956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.958956 (E_RNA) where: Base-Base interactions energy: -346.081 where: short stacking energy: -140.106 Base-Backbone interact. energy: 0.058 local terms energy: -137.935797 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: -124.200 (S_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: 357 Temperature: 1.350000 Total energy: -543.361816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.361816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.961816 (E_RNA) where: Base-Base interactions energy: -306.869 where: short stacking energy: -111.820 Base-Backbone interact. energy: -0.677 local terms energy: -122.416302 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: -113.400 (S_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: 358 Temperature: 0.900000 Total energy: -800.032346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.032346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.832346 (E_RNA) where: Base-Base interactions energy: -473.639 where: short stacking energy: -179.684 Base-Backbone interact. energy: -1.897 local terms energy: -182.296727 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: -142.200 (S_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: 358 Temperature: 0.950000 Total energy: -772.424709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.424709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.824709 (E_RNA) where: Base-Base interactions energy: -464.427 where: short stacking energy: -179.168 Base-Backbone interact. energy: 4.118 local terms energy: -173.516454 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: -138.600 (S_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: 358 Temperature: 1.000000 Total energy: -740.937827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.937827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.537827 (E_RNA) where: Base-Base interactions energy: -417.311 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.680 local terms energy: -182.546465 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -732.426766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.426766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.426766 (E_RNA) where: Base-Base interactions energy: -411.769 where: short stacking energy: -170.502 Base-Backbone interact. energy: 0.594 local terms energy: -177.251842 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: -144.000 (S_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: 358 Temperature: 1.100000 Total energy: -729.419852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.419852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.419852 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -171.751 Base-Backbone interact. energy: -0.183 local terms energy: -155.359395 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -695.968830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.968830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.568830 (E_RNA) where: Base-Base interactions energy: -395.122 where: short stacking energy: -159.508 Base-Backbone interact. energy: 0.281 local terms energy: -160.728338 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -660.834968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.834968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.634968 (E_RNA) where: Base-Base interactions energy: -372.613 where: short stacking energy: -158.547 Base-Backbone interact. energy: -1.395 local terms energy: -153.627244 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -620.889115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.889115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.689115 (E_RNA) where: Base-Base interactions energy: -352.932 where: short stacking energy: -146.376 Base-Backbone interact. energy: -0.542 local terms energy: -143.215963 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: -124.200 (S_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: 358 Temperature: 1.300000 Total energy: -590.981111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.981111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.381111 (E_RNA) where: Base-Base interactions energy: -323.922 where: short stacking energy: -123.554 Base-Backbone interact. energy: 0.735 local terms energy: -138.193740 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: -129.600 (S_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: 358 Temperature: 1.350000 Total energy: -555.118906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.118906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.518906 (E_RNA) where: Base-Base interactions energy: -305.223 where: short stacking energy: -105.819 Base-Backbone interact. energy: -0.865 local terms energy: -128.431043 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: -120.600 (S_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: 359 Temperature: 0.900000 Total energy: -802.724877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.724877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.524877 (E_RNA) where: Base-Base interactions energy: -466.578 where: short stacking energy: -174.881 Base-Backbone interact. energy: -1.151 local terms energy: -192.795773 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: -142.200 (S_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: 359 Temperature: 0.950000 Total energy: -758.987126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.987126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.187126 (E_RNA) where: Base-Base interactions energy: -443.116 where: short stacking energy: -173.519 Base-Backbone interact. energy: 0.462 local terms energy: -179.533145 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: -136.800 (S_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: -749.167609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.167609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.167609 (E_RNA) where: Base-Base interactions energy: -422.767 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.803 local terms energy: -181.597398 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -724.193003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.193003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.793003 (E_RNA) where: Base-Base interactions energy: -417.965 where: short stacking energy: -165.446 Base-Backbone interact. energy: 5.728 local terms energy: -171.555390 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: -140.400 (S_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: 359 Temperature: 1.100000 Total energy: -714.591937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.591937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.191937 (E_RNA) where: Base-Base interactions energy: -405.867 where: short stacking energy: -165.554 Base-Backbone interact. energy: -1.407 local terms energy: -166.918033 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -702.128615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.128615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.528615 (E_RNA) where: Base-Base interactions energy: -397.799 where: short stacking energy: -159.233 Base-Backbone interact. energy: -2.940 local terms energy: -162.789694 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: -138.600 (S_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: 359 Temperature: 1.200000 Total energy: -692.239340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.239340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.239340 (E_RNA) where: Base-Base interactions energy: -403.270 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.354 local terms energy: -144.615318 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: -144.000 (S_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: 359 Temperature: 1.250000 Total energy: -614.876678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.876678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.676678 (E_RNA) where: Base-Base interactions energy: -345.516 where: short stacking energy: -142.186 Base-Backbone interact. energy: -0.384 local terms energy: -144.777158 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -31.588 Dist. restrs. and SS energy: -124.200 (S_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: 359 Temperature: 1.300000 Total energy: -596.667614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.667614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.867614 (E_RNA) where: Base-Base interactions energy: -330.871 where: short stacking energy: -131.277 Base-Backbone interact. energy: -0.576 local terms energy: -137.420049 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: -127.800 (S_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: 359 Temperature: 1.350000 Total energy: -577.843062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.843062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.043062 (E_RNA) where: Base-Base interactions energy: -336.776 where: short stacking energy: -128.534 Base-Backbone interact. energy: -0.157 local terms energy: -122.110448 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: -118.800 (S_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: 360 Temperature: 0.900000 Total energy: -798.904660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.904660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.904660 (E_RNA) where: Base-Base interactions energy: -476.700 where: short stacking energy: -184.507 Base-Backbone interact. energy: -1.069 local terms energy: -177.136560 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: -144.000 (S_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: 360 Temperature: 0.950000 Total energy: -774.805701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.805701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.605701 (E_RNA) where: Base-Base interactions energy: -447.110 where: short stacking energy: -170.609 Base-Backbone interact. energy: -1.343 local terms energy: -184.152694 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -729.991504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.991504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.991504 (E_RNA) where: Base-Base interactions energy: -422.178 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.815 local terms energy: -162.998923 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -727.217366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.217366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.217366 (E_RNA) where: Base-Base interactions energy: -410.449 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.440 local terms energy: -172.328418 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: -144.000 (S_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: 360 Temperature: 1.100000 Total energy: -714.006871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.006871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.806871 (E_RNA) where: Base-Base interactions energy: -406.338 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.492 local terms energy: -164.977004 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -679.775579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.775579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.575579 (E_RNA) where: Base-Base interactions energy: -386.601 where: short stacking energy: -161.202 Base-Backbone interact. energy: -1.512 local terms energy: -158.462610 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: -133.200 (S_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: 360 Temperature: 1.200000 Total energy: -672.283363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.283363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.283363 (E_RNA) where: Base-Base interactions energy: -386.418 where: short stacking energy: -154.746 Base-Backbone interact. energy: 1.176 local terms energy: -152.041329 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: -135.000 (S_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: 360 Temperature: 1.250000 Total energy: -612.836344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.836344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.236344 (E_RNA) where: Base-Base interactions energy: -340.698 where: short stacking energy: -128.873 Base-Backbone interact. energy: -0.546 local terms energy: -150.993121 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -571.339403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.339403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.339403 (E_RNA) where: Base-Base interactions energy: -308.284 where: short stacking energy: -118.563 Base-Backbone interact. energy: 2.163 local terms energy: -148.218911 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: -117.000 (S_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: 360 Temperature: 1.350000 Total energy: -587.886870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.886870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.686870 (E_RNA) where: Base-Base interactions energy: -325.760 where: short stacking energy: -133.335 Base-Backbone interact. energy: -0.617 local terms energy: -146.309956 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: -115.200 (S_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: 361 Temperature: 0.900000 Total energy: -803.512960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.512960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.512960 (E_RNA) where: Base-Base interactions energy: -473.185 where: short stacking energy: -182.124 Base-Backbone interact. energy: -0.110 local terms energy: -186.218075 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: -144.000 (S_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: 361 Temperature: 0.950000 Total energy: -779.367057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.367057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.967057 (E_RNA) where: Base-Base interactions energy: -460.858 where: short stacking energy: -170.083 Base-Backbone interact. energy: -1.337 local terms energy: -176.772214 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -742.909434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.909434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.909434 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -171.389 Base-Backbone interact. energy: -1.022 local terms energy: -173.410255 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -708.446834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.446834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.246834 (E_RNA) where: Base-Base interactions energy: -404.978 where: short stacking energy: -156.599 Base-Backbone interact. energy: -1.514 local terms energy: -159.755343 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -706.189334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.189334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.989334 (E_RNA) where: Base-Base interactions energy: -408.921 where: short stacking energy: -161.342 Base-Backbone interact. energy: 0.173 local terms energy: -164.241409 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -679.467758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.467758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.467758 (E_RNA) where: Base-Base interactions energy: -400.324 where: short stacking energy: -154.650 Base-Backbone interact. energy: -0.639 local terms energy: -143.503984 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: -135.000 (S_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: 361 Temperature: 1.200000 Total energy: -711.590361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.590361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.390361 (E_RNA) where: Base-Base interactions energy: -408.081 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.881 local terms energy: -160.428810 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -614.073983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.073983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.873983 (E_RNA) where: Base-Base interactions energy: -358.722 where: short stacking energy: -131.043 Base-Backbone interact. energy: 0.348 local terms energy: -140.499822 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -595.165247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.165247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.965247 (E_RNA) where: Base-Base interactions energy: -344.557 where: short stacking energy: -128.286 Base-Backbone interact. energy: -0.570 local terms energy: -125.838301 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: -124.200 (S_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: 361 Temperature: 1.350000 Total energy: -562.079750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.079750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.079750 (E_RNA) where: Base-Base interactions energy: -305.693 where: short stacking energy: -111.919 Base-Backbone interact. energy: -0.797 local terms energy: -138.590141 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: -117.000 (S_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: 362 Temperature: 0.900000 Total energy: -802.674614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.674614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.474614 (E_RNA) where: Base-Base interactions energy: -471.763 where: short stacking energy: -191.460 Base-Backbone interact. energy: -1.687 local terms energy: -187.025389 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: -142.200 (S_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: 362 Temperature: 0.950000 Total energy: -771.367064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.367064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.767064 (E_RNA) where: Base-Base interactions energy: -450.566 where: short stacking energy: -173.814 Base-Backbone interact. energy: -2.267 local terms energy: -179.934250 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -734.638856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.638856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.038856 (E_RNA) where: Base-Base interactions energy: -431.477 where: short stacking energy: -181.010 Base-Backbone interact. energy: -2.550 local terms energy: -162.011049 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: -138.600 (S_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: 362 Temperature: 1.050000 Total energy: -737.340544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.340544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.740544 (E_RNA) where: Base-Base interactions energy: -430.838 where: short stacking energy: -177.058 Base-Backbone interact. energy: -0.779 local terms energy: -167.123551 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -713.688461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.688461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.688461 (E_RNA) where: Base-Base interactions energy: -401.973 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.205 local terms energy: -176.510347 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -684.155970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.155970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.355970 (E_RNA) where: Base-Base interactions energy: -386.600 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.790 local terms energy: -159.965500 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: -136.800 (S_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: 362 Temperature: 1.200000 Total energy: -706.715752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.715752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.915752 (E_RNA) where: Base-Base interactions energy: -408.194 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.314 local terms energy: -161.407011 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -613.991006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.991006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.791006 (E_RNA) where: Base-Base interactions energy: -347.120 where: short stacking energy: -133.557 Base-Backbone interact. energy: -0.067 local terms energy: -142.603419 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -617.567806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.567806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.367806 (E_RNA) where: Base-Base interactions energy: -354.611 where: short stacking energy: -130.462 Base-Backbone interact. energy: -1.180 local terms energy: -137.575957 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: -124.200 (S_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: 362 Temperature: 1.350000 Total energy: -600.677319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.677319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.677319 (E_RNA) where: Base-Base interactions energy: -337.891 where: short stacking energy: -118.688 Base-Backbone interact. energy: 0.408 local terms energy: -137.193915 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: -126.000 (S_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: 363 Temperature: 0.900000 Total energy: -807.353675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.353675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.353675 (E_RNA) where: Base-Base interactions energy: -471.767 where: short stacking energy: -176.493 Base-Backbone interact. energy: -2.131 local terms energy: -189.455785 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: -144.000 (S_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: 363 Temperature: 0.950000 Total energy: -774.336564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.336564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.336564 (E_RNA) where: Base-Base interactions energy: -449.742 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.080 local terms energy: -180.514588 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -738.887901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.887901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.887901 (E_RNA) where: Base-Base interactions energy: -414.004 where: short stacking energy: -167.532 Base-Backbone interact. energy: 0.998 local terms energy: -190.882142 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: -135.000 (S_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: 363 Temperature: 1.050000 Total energy: -728.462527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.462527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.662527 (E_RNA) where: Base-Base interactions energy: -421.804 where: short stacking energy: -172.090 Base-Backbone interact. energy: -1.046 local terms energy: -168.812451 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: -136.800 (S_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: 363 Temperature: 1.100000 Total energy: -730.202773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.202773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.002773 (E_RNA) where: Base-Base interactions energy: -421.599 where: short stacking energy: -173.674 Base-Backbone interact. energy: -0.783 local terms energy: -165.620018 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: -142.200 (S_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: 363 Temperature: 1.150000 Total energy: -713.135980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.135980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.735980 (E_RNA) where: Base-Base interactions energy: -414.947 where: short stacking energy: -153.025 Base-Backbone interact. energy: -1.023 local terms energy: -156.766149 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -700.669713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.669713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.269713 (E_RNA) where: Base-Base interactions energy: -406.182 where: short stacking energy: -150.102 Base-Backbone interact. energy: 1.570 local terms energy: -155.657652 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -599.733629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.733629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.733629 (E_RNA) where: Base-Base interactions energy: -340.156 where: short stacking energy: -133.559 Base-Backbone interact. energy: 0.224 local terms energy: -133.801979 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -637.294186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.294186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.894186 (E_RNA) where: Base-Base interactions energy: -359.421 where: short stacking energy: -130.785 Base-Backbone interact. energy: -0.631 local terms energy: -154.842212 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: -122.400 (S_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: 363 Temperature: 1.350000 Total energy: -617.070017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.070017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.870017 (E_RNA) where: Base-Base interactions energy: -348.151 where: short stacking energy: -136.678 Base-Backbone interact. energy: -0.137 local terms energy: -144.581914 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: -124.200 (S_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: 364 Temperature: 0.900000 Total energy: -805.710996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.710996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.510996 (E_RNA) where: Base-Base interactions energy: -487.359 where: short stacking energy: -194.639 Base-Backbone interact. energy: -1.641 local terms energy: -174.510565 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: -142.200 (S_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: 364 Temperature: 0.950000 Total energy: -785.209377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.209377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.009377 (E_RNA) where: Base-Base interactions energy: -468.911 where: short stacking energy: -170.968 Base-Backbone interact. energy: -1.476 local terms energy: -172.622792 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -765.360758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.360758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.360758 (E_RNA) where: Base-Base interactions energy: -445.335 where: short stacking energy: -176.550 Base-Backbone interact. energy: -1.299 local terms energy: -183.727142 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: -135.000 (S_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: 364 Temperature: 1.050000 Total energy: -724.490346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.490346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.490346 (E_RNA) where: Base-Base interactions energy: -415.179 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.601 local terms energy: -173.710532 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: -135.000 (S_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: 364 Temperature: 1.100000 Total energy: -724.741067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.741067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.941067 (E_RNA) where: Base-Base interactions energy: -413.734 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.961 local terms energy: -173.245841 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: -136.800 (S_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: 364 Temperature: 1.150000 Total energy: -739.024740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.024740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.024740 (E_RNA) where: Base-Base interactions energy: -431.008 where: short stacking energy: -155.597 Base-Backbone interact. energy: -0.701 local terms energy: -163.315728 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -628.369617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.369617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.569617 (E_RNA) where: Base-Base interactions energy: -343.953 where: short stacking energy: -143.977 Base-Backbone interact. energy: -2.277 local terms energy: -154.339608 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: -127.800 (S_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: -688.235078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.235078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.635078 (E_RNA) where: Base-Base interactions energy: -405.767 where: short stacking energy: -162.211 Base-Backbone interact. energy: -1.560 local terms energy: -142.307769 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: -138.600 (S_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: 364 Temperature: 1.300000 Total energy: -603.274668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.274668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.474668 (E_RNA) where: Base-Base interactions energy: -341.615 where: short stacking energy: -127.127 Base-Backbone interact. energy: -1.615 local terms energy: -132.244558 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -583.378795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.378795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.978795 (E_RNA) where: Base-Base interactions energy: -328.481 where: short stacking energy: -133.079 Base-Backbone interact. energy: 2.135 local terms energy: -143.632439 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: -113.400 (S_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: 365 Temperature: 0.900000 Total energy: -814.808929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.808929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.808929 (E_RNA) where: Base-Base interactions energy: -486.714 where: short stacking energy: -172.497 Base-Backbone interact. energy: 4.702 local terms energy: -188.797551 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -790.507343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.507343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.307343 (E_RNA) where: Base-Base interactions energy: -472.118 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.126 local terms energy: -176.063503 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -749.302432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.302432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.102432 (E_RNA) where: Base-Base interactions energy: -440.499 where: short stacking energy: -160.438 Base-Backbone interact. energy: 1.052 local terms energy: -167.655406 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: -142.200 (S_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: 365 Temperature: 1.050000 Total energy: -728.976999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.976999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.976999 (E_RNA) where: Base-Base interactions energy: -418.301 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.459 local terms energy: -166.216462 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: -144.000 (S_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: 365 Temperature: 1.100000 Total energy: -705.015807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.015807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.015807 (E_RNA) where: Base-Base interactions energy: -402.079 where: short stacking energy: -162.521 Base-Backbone interact. energy: -1.026 local terms energy: -166.910589 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: -135.000 (S_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: 365 Temperature: 1.150000 Total energy: -706.260310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.260310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.860310 (E_RNA) where: Base-Base interactions energy: -396.406 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.619 local terms energy: -168.835324 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -610.660616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.660616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.660616 (E_RNA) where: Base-Base interactions energy: -335.748 where: short stacking energy: -131.611 Base-Backbone interact. energy: 1.679 local terms energy: -150.591754 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: -126.000 (S_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: 365 Temperature: 1.250000 Total energy: -694.952381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.952381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.952381 (E_RNA) where: Base-Base interactions energy: -393.452 where: short stacking energy: -158.470 Base-Backbone interact. energy: 0.525 local terms energy: -158.025064 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: -144.000 (S_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: 365 Temperature: 1.300000 Total energy: -621.936866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.936866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.336866 (E_RNA) where: Base-Base interactions energy: -356.336 where: short stacking energy: -152.881 Base-Backbone interact. energy: 0.950 local terms energy: -136.950519 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -567.010953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.010953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.810953 (E_RNA) where: Base-Base interactions energy: -310.949 where: short stacking energy: -119.084 Base-Backbone interact. energy: -0.433 local terms energy: -131.428674 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: -124.200 (S_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: 366 Temperature: 0.900000 Total energy: -807.328907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.328907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.328907 (E_RNA) where: Base-Base interactions energy: -481.319 where: short stacking energy: -181.789 Base-Backbone interact. energy: -1.480 local terms energy: -180.530081 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -796.305492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.305492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.105492 (E_RNA) where: Base-Base interactions energy: -472.213 where: short stacking energy: -176.876 Base-Backbone interact. energy: -1.159 local terms energy: -180.733301 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -746.409141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.409141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.209141 (E_RNA) where: Base-Base interactions energy: -422.654 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.518 local terms energy: -181.037229 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -730.050935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.050935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.850935 (E_RNA) where: Base-Base interactions energy: -415.375 where: short stacking energy: -152.869 Base-Backbone interact. energy: -1.643 local terms energy: -170.832688 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: -142.200 (S_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: 366 Temperature: 1.100000 Total energy: -722.457079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.457079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.057079 (E_RNA) where: Base-Base interactions energy: -411.970 where: short stacking energy: -154.549 Base-Backbone interact. energy: -1.198 local terms energy: -168.889401 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: -140.400 (S_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: 366 Temperature: 1.150000 Total energy: -691.011100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.011100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.211100 (E_RNA) where: Base-Base interactions energy: -402.827 where: short stacking energy: -152.036 Base-Backbone interact. energy: -1.938 local terms energy: -149.446524 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -703.227757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.227757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.427757 (E_RNA) where: Base-Base interactions energy: -403.483 where: short stacking energy: -163.749 Base-Backbone interact. energy: -1.640 local terms energy: -161.304478 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: -136.800 (S_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: 366 Temperature: 1.250000 Total energy: -602.911078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.911078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.711078 (E_RNA) where: Base-Base interactions energy: -322.797 where: short stacking energy: -123.896 Base-Backbone interact. energy: 0.357 local terms energy: -156.270767 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -583.943836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.943836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.743836 (E_RNA) where: Base-Base interactions energy: -323.644 where: short stacking energy: -127.460 Base-Backbone interact. energy: 0.974 local terms energy: -137.074071 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: -124.200 (S_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: 366 Temperature: 1.350000 Total energy: -604.397036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.397036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.597036 (E_RNA) where: Base-Base interactions energy: -345.217 where: short stacking energy: -133.375 Base-Backbone interact. energy: 3.001 local terms energy: -134.380993 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: -127.800 (S_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: 367 Temperature: 0.900000 Total energy: -812.589367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.589367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.389367 (E_RNA) where: Base-Base interactions energy: -485.723 where: short stacking energy: -187.964 Base-Backbone interact. energy: 1.107 local terms energy: -185.773841 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: -142.200 (S_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: 367 Temperature: 0.950000 Total energy: -788.884102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.884102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.484102 (E_RNA) where: Base-Base interactions energy: -472.624 where: short stacking energy: -175.091 Base-Backbone interact. energy: -0.737 local terms energy: -175.123836 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -741.847926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.847926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.647926 (E_RNA) where: Base-Base interactions energy: -434.553 where: short stacking energy: -169.673 Base-Backbone interact. energy: -1.534 local terms energy: -163.561304 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: -142.200 (S_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: 367 Temperature: 1.050000 Total energy: -749.590022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.590022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.390022 (E_RNA) where: Base-Base interactions energy: -438.190 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.510 local terms energy: -168.690234 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: -142.200 (S_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: 367 Temperature: 1.100000 Total energy: -718.869592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.869592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.469592 (E_RNA) where: Base-Base interactions energy: -407.169 where: short stacking energy: -164.589 Base-Backbone interact. energy: -1.497 local terms energy: -169.803560 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -44.028 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -704.290934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.290934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.290934 (E_RNA) where: Base-Base interactions energy: -392.559 where: short stacking energy: -157.352 Base-Backbone interact. energy: 0.325 local terms energy: -168.056061 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: -144.000 (S_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: 367 Temperature: 1.200000 Total energy: -718.886027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.886027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.686027 (E_RNA) where: Base-Base interactions energy: -423.779 where: short stacking energy: -166.250 Base-Backbone interact. energy: -1.328 local terms energy: -160.579516 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -618.142373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.142373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.742373 (E_RNA) where: Base-Base interactions energy: -328.506 where: short stacking energy: -136.180 Base-Backbone interact. energy: 0.176 local terms energy: -167.412741 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: -122.400 (S_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: 367 Temperature: 1.300000 Total energy: -606.376495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.376495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.176495 (E_RNA) where: Base-Base interactions energy: -335.720 where: short stacking energy: -123.798 Base-Backbone interact. energy: 0.989 local terms energy: -147.445488 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: -124.200 (S_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: 367 Temperature: 1.350000 Total energy: -598.597816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.597816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.597816 (E_RNA) where: Base-Base interactions energy: -333.840 where: short stacking energy: -131.378 Base-Backbone interact. energy: -1.342 local terms energy: -137.415444 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: -126.000 (S_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: 368 Temperature: 0.900000 Total energy: -797.307171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.307171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.307171 (E_RNA) where: Base-Base interactions energy: -477.669 where: short stacking energy: -182.998 Base-Backbone interact. energy: -1.495 local terms energy: -174.143122 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: -144.000 (S_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: 368 Temperature: 0.950000 Total energy: -782.691684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.691684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.491684 (E_RNA) where: Base-Base interactions energy: -465.174 where: short stacking energy: -169.553 Base-Backbone interact. energy: -0.981 local terms energy: -174.336136 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: -142.200 (S_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: 368 Temperature: 1.000000 Total energy: -760.942976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.942976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.942976 (E_RNA) where: Base-Base interactions energy: -440.175 where: short stacking energy: -169.843 Base-Backbone interact. energy: -2.349 local terms energy: -174.419409 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -745.797338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.797338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.597338 (E_RNA) where: Base-Base interactions energy: -429.326 where: short stacking energy: -160.102 Base-Backbone interact. energy: 2.911 local terms energy: -177.181731 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -728.479098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.479098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.279098 (E_RNA) where: Base-Base interactions energy: -418.864 where: short stacking energy: -165.934 Base-Backbone interact. energy: -1.512 local terms energy: -165.903286 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: -142.200 (S_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: 368 Temperature: 1.150000 Total energy: -701.938756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.938756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.538756 (E_RNA) where: Base-Base interactions energy: -395.115 where: short stacking energy: -163.736 Base-Backbone interact. energy: -1.210 local terms energy: -165.213765 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: -140.400 (S_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: 368 Temperature: 1.200000 Total energy: -690.421477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.421477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.421477 (E_RNA) where: Base-Base interactions energy: -406.227 where: short stacking energy: -158.115 Base-Backbone interact. energy: 1.814 local terms energy: -151.008926 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: -135.000 (S_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: 368 Temperature: 1.250000 Total energy: -617.397409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.397409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.997409 (E_RNA) where: Base-Base interactions energy: -349.465 where: short stacking energy: -127.745 Base-Backbone interact. energy: 1.037 local terms energy: -146.569632 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: -122.400 (S_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: 368 Temperature: 1.300000 Total energy: -606.736150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.736150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.136150 (E_RNA) where: Base-Base interactions energy: -340.540 where: short stacking energy: -143.272 Base-Backbone interact. energy: 1.039 local terms energy: -137.634974 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: -129.600 (S_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: 368 Temperature: 1.350000 Total energy: -552.369590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.369590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.369590 (E_RNA) where: Base-Base interactions energy: -298.250 where: short stacking energy: -118.148 Base-Backbone interact. energy: -0.314 local terms energy: -136.805759 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: -117.000 (S_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: 369 Temperature: 0.900000 Total energy: -813.748251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.748251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.748251 (E_RNA) where: Base-Base interactions energy: -483.721 where: short stacking energy: -184.886 Base-Backbone interact. energy: -2.489 local terms energy: -183.538115 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: -144.000 (S_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: -771.678547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.678547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.478547 (E_RNA) where: Base-Base interactions energy: -463.449 where: short stacking energy: -177.195 Base-Backbone interact. energy: -1.615 local terms energy: -164.414693 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -751.245398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.245398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.245398 (E_RNA) where: Base-Base interactions energy: -439.344 where: short stacking energy: -172.650 Base-Backbone interact. energy: -0.979 local terms energy: -166.921660 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -732.753583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.753583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.553583 (E_RNA) where: Base-Base interactions energy: -428.705 where: short stacking energy: -175.183 Base-Backbone interact. energy: 0.559 local terms energy: -162.407841 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -709.866271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.866271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.666271 (E_RNA) where: Base-Base interactions energy: -408.572 where: short stacking energy: -161.427 Base-Backbone interact. energy: 1.210 local terms energy: -160.304547 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: -142.200 (S_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: 369 Temperature: 1.150000 Total energy: -707.480104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.480104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.280104 (E_RNA) where: Base-Base interactions energy: -412.613 where: short stacking energy: -151.047 Base-Backbone interact. energy: -1.399 local terms energy: -151.268351 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: -142.200 (S_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: 369 Temperature: 1.200000 Total energy: -667.114908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.114908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.314908 (E_RNA) where: Base-Base interactions energy: -389.567 where: short stacking energy: -140.673 Base-Backbone interact. energy: 0.438 local terms energy: -141.185290 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: -136.800 (S_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: 369 Temperature: 1.250000 Total energy: -628.320364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.320364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.320364 (E_RNA) where: Base-Base interactions energy: -362.639 where: short stacking energy: -143.157 Base-Backbone interact. energy: 2.611 local terms energy: -142.291965 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -584.263491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.263491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.463491 (E_RNA) where: Base-Base interactions energy: -321.033 where: short stacking energy: -124.803 Base-Backbone interact. energy: -2.139 local terms energy: -133.292137 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: -127.800 (S_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: 369 Temperature: 1.350000 Total energy: -572.841054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.841054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.441054 (E_RNA) where: Base-Base interactions energy: -320.860 where: short stacking energy: -111.345 Base-Backbone interact. energy: -0.510 local terms energy: -129.071383 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: -122.400 (S_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: 370 Temperature: 0.900000 Total energy: -800.972104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.972104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.972104 (E_RNA) where: Base-Base interactions energy: -466.213 where: short stacking energy: -171.224 Base-Backbone interact. energy: -1.907 local terms energy: -188.852596 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: -144.000 (S_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: 370 Temperature: 0.950000 Total energy: -791.052084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.052084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.052084 (E_RNA) where: Base-Base interactions energy: -465.894 where: short stacking energy: -174.631 Base-Backbone interact. energy: -1.137 local terms energy: -180.020832 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -718.575114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.575114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.175114 (E_RNA) where: Base-Base interactions energy: -398.509 where: short stacking energy: -155.065 Base-Backbone interact. energy: -1.955 local terms energy: -177.711466 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -756.251021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.251021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.251021 (E_RNA) where: Base-Base interactions energy: -444.763 where: short stacking energy: -153.844 Base-Backbone interact. energy: -1.365 local terms energy: -166.122215 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: -144.000 (S_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: 370 Temperature: 1.100000 Total energy: -718.675413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.675413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.475413 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.290 local terms energy: -168.264943 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -712.489575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.489575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.289575 (E_RNA) where: Base-Base interactions energy: -409.912 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.261 local terms energy: -160.116086 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: -142.200 (S_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: 370 Temperature: 1.200000 Total energy: -684.715949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.715949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.915949 (E_RNA) where: Base-Base interactions energy: -388.297 where: short stacking energy: -156.553 Base-Backbone interact. energy: 0.724 local terms energy: -160.342457 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: -136.800 (S_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: 370 Temperature: 1.250000 Total energy: -619.103446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.103446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.303446 (E_RNA) where: Base-Base interactions energy: -342.773 where: short stacking energy: -135.745 Base-Backbone interact. energy: -1.340 local terms energy: -147.191070 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -567.898915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.898915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.098915 (E_RNA) where: Base-Base interactions energy: -314.667 where: short stacking energy: -117.967 Base-Backbone interact. energy: 2.105 local terms energy: -136.537308 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: -118.800 (S_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: 370 Temperature: 1.350000 Total energy: -574.930447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.930447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.130447 (E_RNA) where: Base-Base interactions energy: -304.344 where: short stacking energy: -125.407 Base-Backbone interact. energy: -0.951 local terms energy: -150.835984 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: -118.800 (S_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: 371 Temperature: 0.900000 Total energy: -807.366949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.366949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.366949 (E_RNA) where: Base-Base interactions energy: -472.123 where: short stacking energy: -179.565 Base-Backbone interact. energy: -2.596 local terms energy: -188.647278 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: -144.000 (S_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: 371 Temperature: 0.950000 Total energy: -769.583841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.583841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.383841 (E_RNA) where: Base-Base interactions energy: -447.497 where: short stacking energy: -167.158 Base-Backbone interact. energy: -1.934 local terms energy: -177.952879 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -727.024218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.024218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.224218 (E_RNA) where: Base-Base interactions energy: -420.222 where: short stacking energy: -153.217 Base-Backbone interact. energy: -0.638 local terms energy: -169.363586 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -32.781 Dist. restrs. and SS energy: -136.800 (S_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: 371 Temperature: 1.050000 Total energy: -767.355211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.355211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.155211 (E_RNA) where: Base-Base interactions energy: -450.408 where: short stacking energy: -162.441 Base-Backbone interact. energy: 0.480 local terms energy: -175.226577 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: -142.200 (S_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: 371 Temperature: 1.100000 Total energy: -712.778162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.778162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.178162 (E_RNA) where: Base-Base interactions energy: -407.177 where: short stacking energy: -166.049 Base-Backbone interact. energy: 0.203 local terms energy: -167.204122 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: -138.600 (S_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: 371 Temperature: 1.150000 Total energy: -710.403711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.403711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.603711 (E_RNA) where: Base-Base interactions energy: -411.340 where: short stacking energy: -157.592 Base-Backbone interact. energy: -1.118 local terms energy: -161.144907 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -696.366990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.366990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.366990 (E_RNA) where: Base-Base interactions energy: -393.072 where: short stacking energy: -155.387 Base-Backbone interact. energy: -0.853 local terms energy: -158.441843 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -624.801991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.801991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.801991 (E_RNA) where: Base-Base interactions energy: -359.147 where: short stacking energy: -131.557 Base-Backbone interact. energy: -0.564 local terms energy: -139.090500 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -564.977722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.977722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.377722 (E_RNA) where: Base-Base interactions energy: -313.348 where: short stacking energy: -111.646 Base-Backbone interact. energy: -0.361 local terms energy: -130.668343 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -17.971 Dist. restrs. and SS energy: -120.600 (S_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: 371 Temperature: 1.350000 Total energy: -608.804665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.804665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.404665 (E_RNA) where: Base-Base interactions energy: -340.860 where: short stacking energy: -126.290 Base-Backbone interact. energy: -1.310 local terms energy: -144.234442 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: -122.400 (S_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: 372 Temperature: 0.900000 Total energy: -788.127655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.127655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.127655 (E_RNA) where: Base-Base interactions energy: -463.118 where: short stacking energy: -175.400 Base-Backbone interact. energy: 0.735 local terms energy: -181.744468 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: -144.000 (S_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: 372 Temperature: 0.950000 Total energy: -798.294451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.294451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.294451 (E_RNA) where: Base-Base interactions energy: -468.163 where: short stacking energy: -178.027 Base-Backbone interact. energy: 3.873 local terms energy: -190.004574 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -775.370534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.370534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.370534 (E_RNA) where: Base-Base interactions energy: -456.004 where: short stacking energy: -168.092 Base-Backbone interact. energy: -1.151 local terms energy: -174.215469 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -697.804308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.804308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.004308 (E_RNA) where: Base-Base interactions energy: -395.737 where: short stacking energy: -146.754 Base-Backbone interact. energy: -1.160 local terms energy: -164.107285 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: -136.800 (S_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: 372 Temperature: 1.100000 Total energy: -718.227826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.227826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.627826 (E_RNA) where: Base-Base interactions energy: -419.260 where: short stacking energy: -176.818 Base-Backbone interact. energy: -2.356 local terms energy: -158.011458 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: -138.600 (S_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: 372 Temperature: 1.150000 Total energy: -707.697947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.697947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.297947 (E_RNA) where: Base-Base interactions energy: -399.013 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.387 local terms energy: -167.897849 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -676.822099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.822099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.622099 (E_RNA) where: Base-Base interactions energy: -386.563 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.901 local terms energy: -147.157807 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -607.113525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.113525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.513525 (E_RNA) where: Base-Base interactions energy: -338.142 where: short stacking energy: -133.490 Base-Backbone interact. energy: 1.965 local terms energy: -141.335865 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: -129.600 (S_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: 372 Temperature: 1.300000 Total energy: -599.005546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.005546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.405546 (E_RNA) where: Base-Base interactions energy: -337.542 where: short stacking energy: -127.812 Base-Backbone interact. energy: -0.185 local terms energy: -140.679419 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -582.208535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.208535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.608535 (E_RNA) where: Base-Base interactions energy: -316.925 where: short stacking energy: -131.938 Base-Backbone interact. energy: 2.382 local terms energy: -147.064734 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: -120.600 (S_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: 373 Temperature: 0.900000 Total energy: -790.030910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.030910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.030910 (E_RNA) where: Base-Base interactions energy: -471.302 where: short stacking energy: -182.239 Base-Backbone interact. energy: -1.731 local terms energy: -172.997673 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: -144.000 (S_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: 373 Temperature: 0.950000 Total energy: -792.421689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.421689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.221689 (E_RNA) where: Base-Base interactions energy: -474.444 where: short stacking energy: -178.073 Base-Backbone interact. energy: -2.397 local terms energy: -173.379992 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: -142.200 (S_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: 373 Temperature: 1.000000 Total energy: -760.216921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.216921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.016921 (E_RNA) where: Base-Base interactions energy: -441.772 where: short stacking energy: -163.515 Base-Backbone interact. energy: -1.703 local terms energy: -174.542339 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: -142.200 (S_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: 373 Temperature: 1.050000 Total energy: -721.299905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.299905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.099905 (E_RNA) where: Base-Base interactions energy: -409.448 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.797 local terms energy: -168.854781 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: -142.200 (S_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: 373 Temperature: 1.100000 Total energy: -696.341631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.341631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.741631 (E_RNA) where: Base-Base interactions energy: -396.550 where: short stacking energy: -154.660 Base-Backbone interact. energy: 0.149 local terms energy: -161.340902 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -695.730268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.730268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.530268 (E_RNA) where: Base-Base interactions energy: -393.015 where: short stacking energy: -151.380 Base-Backbone interact. energy: -1.317 local terms energy: -159.198325 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: -142.200 (S_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: 373 Temperature: 1.200000 Total energy: -684.688720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.688720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.288720 (E_RNA) where: Base-Base interactions energy: -393.943 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.203 local terms energy: -150.142709 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: -140.400 (S_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: 373 Temperature: 1.250000 Total energy: -596.438842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.438842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.438842 (E_RNA) where: Base-Base interactions energy: -334.034 where: short stacking energy: -134.792 Base-Backbone interact. energy: 0.457 local terms energy: -145.861761 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -597.882129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.882129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.682129 (E_RNA) where: Base-Base interactions energy: -317.498 where: short stacking energy: -124.348 Base-Backbone interact. energy: 0.726 local terms energy: -156.910477 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -535.226190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.226190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.226190 (E_RNA) where: Base-Base interactions energy: -308.642 where: short stacking energy: -125.583 Base-Backbone interact. energy: 1.834 local terms energy: -120.418081 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: -108.000 (S_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: -796.844733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.844733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.644733 (E_RNA) where: Base-Base interactions energy: -469.270 where: short stacking energy: -170.312 Base-Backbone interact. energy: -1.788 local terms energy: -183.586374 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: -142.200 (S_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: 374 Temperature: 0.950000 Total energy: -798.240431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.240431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.240431 (E_RNA) where: Base-Base interactions energy: -470.028 where: short stacking energy: -179.246 Base-Backbone interact. energy: 3.774 local terms energy: -187.985778 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: -144.000 (S_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: -769.966457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.966457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.966457 (E_RNA) where: Base-Base interactions energy: -455.619 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.556 local terms energy: -169.791701 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: -144.000 (S_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: -738.882421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.882421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.482421 (E_RNA) where: Base-Base interactions energy: -426.898 where: short stacking energy: -164.779 Base-Backbone interact. energy: -1.128 local terms energy: -170.456754 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: -140.400 (S_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: 374 Temperature: 1.100000 Total energy: -696.072746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.072746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.472746 (E_RNA) where: Base-Base interactions energy: -408.223 where: short stacking energy: -159.923 Base-Backbone interact. energy: 0.263 local terms energy: -149.512245 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -698.371341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.371341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.171341 (E_RNA) where: Base-Base interactions energy: -393.486 where: short stacking energy: -150.810 Base-Backbone interact. energy: -1.458 local terms energy: -161.226749 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: -142.200 (S_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: 374 Temperature: 1.200000 Total energy: -658.764191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.764191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.164191 (E_RNA) where: Base-Base interactions energy: -374.975 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.516 local terms energy: -144.673143 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: -138.600 (S_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: 374 Temperature: 1.250000 Total energy: -590.296686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.296686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.696686 (E_RNA) where: Base-Base interactions energy: -327.843 where: short stacking energy: -127.547 Base-Backbone interact. energy: -0.610 local terms energy: -141.243582 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -580.689954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.889954 (E_RNA) where: Base-Base interactions energy: -325.897 where: short stacking energy: -137.799 Base-Backbone interact. energy: 0.781 local terms energy: -145.773505 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -545.085476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.085476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.285476 (E_RNA) where: Base-Base interactions energy: -304.562 where: short stacking energy: -127.632 Base-Backbone interact. energy: -1.072 local terms energy: -129.651182 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: -109.800 (S_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: -798.902183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.902183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.902183 (E_RNA) where: Base-Base interactions energy: -470.717 where: short stacking energy: -178.372 Base-Backbone interact. energy: -0.001 local terms energy: -184.184014 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -782.857954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.857954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.857954 (E_RNA) where: Base-Base interactions energy: -471.931 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.404 local terms energy: -166.523587 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: -144.000 (S_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: 375 Temperature: 1.000000 Total energy: -781.127330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.127330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.127330 (E_RNA) where: Base-Base interactions energy: -465.216 where: short stacking energy: -172.313 Base-Backbone interact. energy: 3.496 local terms energy: -175.407437 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: -144.000 (S_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: -716.436606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.436606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.836606 (E_RNA) where: Base-Base interactions energy: -400.983 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.530 local terms energy: -176.322968 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: -138.600 (S_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: 375 Temperature: 1.100000 Total energy: -710.151578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.151578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.951578 (E_RNA) where: Base-Base interactions energy: -406.264 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.976 local terms energy: -169.710856 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -698.961836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.961836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.561836 (E_RNA) where: Base-Base interactions energy: -399.430 where: short stacking energy: -146.672 Base-Backbone interact. energy: -0.150 local terms energy: -158.982225 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: -140.400 (S_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: 375 Temperature: 1.200000 Total energy: -662.400643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.400643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.000643 (E_RNA) where: Base-Base interactions energy: -377.946 where: short stacking energy: -150.429 Base-Backbone interact. energy: -0.900 local terms energy: -152.154493 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -598.864990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.864990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.264990 (E_RNA) where: Base-Base interactions energy: -343.948 where: short stacking energy: -122.098 Base-Backbone interact. energy: -1.346 local terms energy: -132.971091 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: -120.600 (S_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: 375 Temperature: 1.300000 Total energy: -587.553371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.553371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.553371 (E_RNA) where: Base-Base interactions energy: -329.457 where: short stacking energy: -115.994 Base-Backbone interact. energy: -2.245 local terms energy: -129.851141 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -19.224 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -541.954826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.954826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.554826 (E_RNA) where: Base-Base interactions energy: -302.996 where: short stacking energy: -107.362 Base-Backbone interact. energy: 7.466 local terms energy: -124.025087 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: -122.400 (S_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: 376 Temperature: 0.900000 Total energy: -795.979658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.979658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.979658 (E_RNA) where: Base-Base interactions energy: -474.394 where: short stacking energy: -179.606 Base-Backbone interact. energy: 0.309 local terms energy: -177.895299 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -777.821164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.821164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.021164 (E_RNA) where: Base-Base interactions energy: -461.856 where: short stacking energy: -173.983 Base-Backbone interact. energy: -1.409 local terms energy: -177.756361 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -784.153330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.153330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.153330 (E_RNA) where: Base-Base interactions energy: -462.934 where: short stacking energy: -163.480 Base-Backbone interact. energy: -1.759 local terms energy: -175.459851 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: -144.000 (S_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: -724.228108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.228108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.628108 (E_RNA) where: Base-Base interactions energy: -407.020 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.452 local terms energy: -178.155557 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: -138.600 (S_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: 376 Temperature: 1.100000 Total energy: -701.606827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.606827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.606827 (E_RNA) where: Base-Base interactions energy: -413.497 where: short stacking energy: -167.812 Base-Backbone interact. energy: 0.968 local terms energy: -154.078287 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -688.508356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.508356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.108356 (E_RNA) where: Base-Base interactions energy: -394.269 where: short stacking energy: -144.247 Base-Backbone interact. energy: -1.413 local terms energy: -152.426213 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -681.299138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.299138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.299138 (E_RNA) where: Base-Base interactions energy: -402.906 where: short stacking energy: -153.875 Base-Backbone interact. energy: -1.874 local terms energy: -141.518867 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -642.044829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.044829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.244829 (E_RNA) where: Base-Base interactions energy: -356.695 where: short stacking energy: -142.990 Base-Backbone interact. energy: 0.229 local terms energy: -157.778249 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -574.866684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.866684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.666684 (E_RNA) where: Base-Base interactions energy: -322.292 where: short stacking energy: -122.103 Base-Backbone interact. energy: -0.689 local terms energy: -136.685380 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: -115.200 (S_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: 376 Temperature: 1.350000 Total energy: -604.988938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.988938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.988938 (E_RNA) where: Base-Base interactions energy: -362.269 where: short stacking energy: -139.330 Base-Backbone interact. energy: -0.300 local terms energy: -116.419969 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: -126.000 (S_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: 377 Temperature: 0.900000 Total energy: -792.801692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.801692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.801692 (E_RNA) where: Base-Base interactions energy: -479.385 where: short stacking energy: -184.248 Base-Backbone interact. energy: 0.378 local terms energy: -169.794685 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: -144.000 (S_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: 377 Temperature: 0.950000 Total energy: -805.072833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.072833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.072833 (E_RNA) where: Base-Base interactions energy: -485.891 where: short stacking energy: -185.697 Base-Backbone interact. energy: 4.214 local terms energy: -179.395251 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: -144.000 (S_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: 377 Temperature: 1.000000 Total energy: -763.688888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.688888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.888888 (E_RNA) where: Base-Base interactions energy: -449.518 where: short stacking energy: -164.039 Base-Backbone interact. energy: 0.602 local terms energy: -177.973272 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -719.738100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.738100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.138100 (E_RNA) where: Base-Base interactions energy: -422.767 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.096 local terms energy: -158.274661 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: -138.600 (S_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: 377 Temperature: 1.100000 Total energy: -701.528008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.528008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.528008 (E_RNA) where: Base-Base interactions energy: -401.656 where: short stacking energy: -142.774 Base-Backbone interact. energy: -0.285 local terms energy: -155.587128 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -686.673866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.673866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.673866 (E_RNA) where: Base-Base interactions energy: -388.061 where: short stacking energy: -146.906 Base-Backbone interact. energy: -0.565 local terms energy: -163.046982 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -671.337166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.337166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.137166 (E_RNA) where: Base-Base interactions energy: -383.022 where: short stacking energy: -147.314 Base-Backbone interact. energy: 2.477 local terms energy: -157.592622 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: -133.200 (S_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: 377 Temperature: 1.250000 Total energy: -615.129467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.129467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.929467 (E_RNA) where: Base-Base interactions energy: -338.874 where: short stacking energy: -140.113 Base-Backbone interact. energy: -0.564 local terms energy: -151.491470 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -569.747265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.747265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.547265 (E_RNA) where: Base-Base interactions energy: -304.038 where: short stacking energy: -122.260 Base-Backbone interact. energy: 3.036 local terms energy: -153.545400 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: -115.200 (S_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: 377 Temperature: 1.350000 Total energy: -565.717896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.717896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.117896 (E_RNA) where: Base-Base interactions energy: -315.401 where: short stacking energy: -120.874 Base-Backbone interact. energy: -1.007 local terms energy: -137.709731 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: -111.600 (S_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: 378 Temperature: 0.900000 Total energy: -797.330643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.330643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.130643 (E_RNA) where: Base-Base interactions energy: -476.947 where: short stacking energy: -174.545 Base-Backbone interact. energy: 0.321 local terms energy: -178.505188 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: -142.200 (S_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: 378 Temperature: 0.950000 Total energy: -781.683131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.683131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.083131 (E_RNA) where: Base-Base interactions energy: -450.728 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.175 local terms energy: -192.179311 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: -138.600 (S_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: 378 Temperature: 1.000000 Total energy: -780.191383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.191383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.191383 (E_RNA) where: Base-Base interactions energy: -457.958 where: short stacking energy: -168.327 Base-Backbone interact. energy: -1.074 local terms energy: -177.159404 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -702.979239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.979239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.379239 (E_RNA) where: Base-Base interactions energy: -404.839 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.949 local terms energy: -158.591609 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -699.602940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.602940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.002940 (E_RNA) where: Base-Base interactions energy: -397.409 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.354 local terms energy: -163.239841 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -704.730657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.730657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.330657 (E_RNA) where: Base-Base interactions energy: -406.472 where: short stacking energy: -156.143 Base-Backbone interact. energy: -2.584 local terms energy: -155.274313 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: -140.400 (S_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: 378 Temperature: 1.200000 Total energy: -686.707181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.707181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.707181 (E_RNA) where: Base-Base interactions energy: -391.008 where: short stacking energy: -152.428 Base-Backbone interact. energy: -1.576 local terms energy: -159.123774 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: -135.000 (S_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: 378 Temperature: 1.250000 Total energy: -612.617038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.617038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.417039 (E_RNA) where: Base-Base interactions energy: -342.802 where: short stacking energy: -134.610 Base-Backbone interact. energy: -0.330 local terms energy: -145.284588 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: -124.200 (S_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: 378 Temperature: 1.300000 Total energy: -587.023920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.023920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.423920 (E_RNA) where: Base-Base interactions energy: -322.997 where: short stacking energy: -118.743 Base-Backbone interact. energy: -0.955 local terms energy: -142.472056 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -567.965984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.965984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.965984 (E_RNA) where: Base-Base interactions energy: -318.071 where: short stacking energy: -123.000 Base-Backbone interact. energy: -0.799 local terms energy: -132.095200 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -20.480 Dist. restrs. and SS energy: -117.000 (S_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: 379 Temperature: 0.900000 Total energy: -794.246390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.246390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.846390 (E_RNA) where: Base-Base interactions energy: -458.328 where: short stacking energy: -181.386 Base-Backbone interact. energy: -1.679 local terms energy: -193.839107 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -800.419657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.419657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.419657 (E_RNA) where: Base-Base interactions energy: -461.441 where: short stacking energy: -172.559 Base-Backbone interact. energy: -1.582 local terms energy: -193.396397 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: -144.000 (S_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: 379 Temperature: 1.000000 Total energy: -766.408401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.408401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.208401 (E_RNA) where: Base-Base interactions energy: -451.346 where: short stacking energy: -170.695 Base-Backbone interact. energy: 0.348 local terms energy: -173.210584 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -724.120162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.120162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.520162 (E_RNA) where: Base-Base interactions energy: -423.423 where: short stacking energy: -156.430 Base-Backbone interact. energy: -1.313 local terms energy: -160.784341 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -707.954508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.954508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.754508 (E_RNA) where: Base-Base interactions energy: -409.764 where: short stacking energy: -164.915 Base-Backbone interact. energy: -1.117 local terms energy: -163.874132 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: -133.200 (S_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: 379 Temperature: 1.150000 Total energy: -725.548342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.548342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.148342 (E_RNA) where: Base-Base interactions energy: -417.392 where: short stacking energy: -154.456 Base-Backbone interact. energy: 0.069 local terms energy: -167.825624 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: -140.400 (S_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: 379 Temperature: 1.200000 Total energy: -667.761288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.761288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.161288 (E_RNA) where: Base-Base interactions energy: -393.992 where: short stacking energy: -157.512 Base-Backbone interact. energy: -0.971 local terms energy: -143.198130 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: -129.600 (S_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: 379 Temperature: 1.250000 Total energy: -595.030958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.030958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.230958 (E_RNA) where: Base-Base interactions energy: -335.978 where: short stacking energy: -122.993 Base-Backbone interact. energy: 0.008 local terms energy: -140.261259 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: -118.800 (S_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: 379 Temperature: 1.300000 Total energy: -592.244294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.244294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.644294 (E_RNA) where: Base-Base interactions energy: -339.673 where: short stacking energy: -119.555 Base-Backbone interact. energy: 0.065 local terms energy: -132.036041 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -567.719863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.719863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.719863 (E_RNA) where: Base-Base interactions energy: -325.423 where: short stacking energy: -123.444 Base-Backbone interact. energy: 4.854 local terms energy: -130.150127 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -796.659595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.659595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.259595 (E_RNA) where: Base-Base interactions energy: -472.411 where: short stacking energy: -175.083 Base-Backbone interact. energy: -1.702 local terms energy: -182.146557 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: -140.400 (S_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: 380 Temperature: 0.950000 Total energy: -790.389088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.389088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.189088 (E_RNA) where: Base-Base interactions energy: -467.203 where: short stacking energy: -174.120 Base-Backbone interact. energy: -1.039 local terms energy: -179.946728 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: -142.200 (S_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: 380 Temperature: 1.000000 Total energy: -765.439702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.439702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.239702 (E_RNA) where: Base-Base interactions energy: -451.183 where: short stacking energy: -172.596 Base-Backbone interact. energy: 3.394 local terms energy: -175.450928 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -724.451857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.451857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.651857 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.818 local terms energy: -165.328601 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -700.621804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.621804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.221804 (E_RNA) where: Base-Base interactions energy: -413.938 where: short stacking energy: -164.839 Base-Backbone interact. energy: -1.496 local terms energy: -153.787939 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: -131.400 (S_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: 380 Temperature: 1.150000 Total energy: -719.226533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.226533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.026533 (E_RNA) where: Base-Base interactions energy: -405.840 where: short stacking energy: -148.012 Base-Backbone interact. energy: -1.573 local terms energy: -169.613134 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: -142.200 (S_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: 380 Temperature: 1.200000 Total energy: -661.762440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.762440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.562440 (E_RNA) where: Base-Base interactions energy: -373.934 where: short stacking energy: -137.824 Base-Backbone interact. energy: 2.974 local terms energy: -157.602687 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: -133.200 (S_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: 380 Temperature: 1.250000 Total energy: -582.531033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.531033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.531033 (E_RNA) where: Base-Base interactions energy: -336.374 where: short stacking energy: -120.229 Base-Backbone interact. energy: -0.928 local terms energy: -128.229433 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: -117.000 (S_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: 380 Temperature: 1.300000 Total energy: -588.658722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.658722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.258722 (E_RNA) where: Base-Base interactions energy: -319.257 where: short stacking energy: -133.547 Base-Backbone interact. energy: -0.998 local terms energy: -155.004503 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -566.718402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.718402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.918402 (E_RNA) where: Base-Base interactions energy: -332.294 where: short stacking energy: -131.642 Base-Backbone interact. energy: -0.246 local terms energy: -124.378630 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -789.648828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.648828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.448828 (E_RNA) where: Base-Base interactions energy: -460.614 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.571 local terms energy: -186.263952 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: -142.200 (S_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: 381 Temperature: 0.950000 Total energy: -780.405236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.405236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.205236 (E_RNA) where: Base-Base interactions energy: -469.725 where: short stacking energy: -181.125 Base-Backbone interact. energy: 1.417 local terms energy: -169.897125 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: -142.200 (S_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: 381 Temperature: 1.000000 Total energy: -778.310689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.310689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.310689 (E_RNA) where: Base-Base interactions energy: -452.985 where: short stacking energy: -171.513 Base-Backbone interact. energy: 0.611 local terms energy: -181.936303 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -747.183250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.183250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.383250 (E_RNA) where: Base-Base interactions energy: -435.103 where: short stacking energy: -173.524 Base-Backbone interact. energy: -1.707 local terms energy: -173.573254 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -698.876471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.876471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.676471 (E_RNA) where: Base-Base interactions energy: -405.713 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.179 local terms energy: -159.784229 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: -133.200 (S_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: 381 Temperature: 1.150000 Total energy: -702.621431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.621431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.421431 (E_RNA) where: Base-Base interactions energy: -397.020 where: short stacking energy: -153.000 Base-Backbone interact. energy: -0.891 local terms energy: -162.510382 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: -142.200 (S_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: 381 Temperature: 1.200000 Total energy: -665.959480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.959480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.359480 (E_RNA) where: Base-Base interactions energy: -381.258 where: short stacking energy: -135.197 Base-Backbone interact. energy: 4.152 local terms energy: -150.253250 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: -138.600 (S_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: 381 Temperature: 1.250000 Total energy: -591.874284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.874284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.674284 (E_RNA) where: Base-Base interactions energy: -339.831 where: short stacking energy: -139.495 Base-Backbone interact. energy: -0.446 local terms energy: -136.396906 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: -115.200 (S_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: 381 Temperature: 1.300000 Total energy: -598.411880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.411880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.211880 (E_RNA) where: Base-Base interactions energy: -341.355 where: short stacking energy: -124.885 Base-Backbone interact. energy: -0.731 local terms energy: -141.125471 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -563.492393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.492393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.692393 (E_RNA) where: Base-Base interactions energy: -320.185 where: short stacking energy: -117.915 Base-Backbone interact. energy: 2.071 local terms energy: -126.578513 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: -118.800 (S_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: 382 Temperature: 0.900000 Total energy: -798.208848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.208848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.008848 (E_RNA) where: Base-Base interactions energy: -470.901 where: short stacking energy: -177.977 Base-Backbone interact. energy: -0.587 local terms energy: -184.520029 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -778.914591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.914591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.714591 (E_RNA) where: Base-Base interactions energy: -463.333 where: short stacking energy: -156.774 Base-Backbone interact. energy: 2.405 local terms energy: -175.786627 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: -142.200 (S_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: 382 Temperature: 1.000000 Total energy: -775.488027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.488027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.488027 (E_RNA) where: Base-Base interactions energy: -456.625 where: short stacking energy: -172.539 Base-Backbone interact. energy: -2.320 local terms energy: -172.543031 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -727.696226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.696226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.696226 (E_RNA) where: Base-Base interactions energy: -421.518 where: short stacking energy: -176.276 Base-Backbone interact. energy: -0.759 local terms energy: -170.419460 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -709.654718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.654718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.654718 (E_RNA) where: Base-Base interactions energy: -398.225 where: short stacking energy: -149.189 Base-Backbone interact. energy: -0.278 local terms energy: -167.151619 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -664.390103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.390103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.390103 (E_RNA) where: Base-Base interactions energy: -373.988 where: short stacking energy: -137.788 Base-Backbone interact. energy: -1.503 local terms energy: -153.898646 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: -135.000 (S_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: 382 Temperature: 1.200000 Total energy: -672.610776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.610776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.210776 (E_RNA) where: Base-Base interactions energy: -391.290 where: short stacking energy: -136.542 Base-Backbone interact. energy: 1.243 local terms energy: -142.163809 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: -140.400 (S_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: 382 Temperature: 1.250000 Total energy: -591.384352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.384352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.184352 (E_RNA) where: Base-Base interactions energy: -335.441 where: short stacking energy: -127.413 Base-Backbone interact. energy: -0.639 local terms energy: -140.103952 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -592.092363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.092363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.092363 (E_RNA) where: Base-Base interactions energy: -336.850 where: short stacking energy: -129.610 Base-Backbone interact. energy: -1.268 local terms energy: -127.973945 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -27.904 Dist. restrs. and SS energy: -126.000 (S_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: 382 Temperature: 1.350000 Total energy: -574.426173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.426173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.226173 (E_RNA) where: Base-Base interactions energy: -330.765 where: short stacking energy: -128.467 Base-Backbone interact. energy: -0.476 local terms energy: -127.984847 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: -115.200 (S_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: 383 Temperature: 0.900000 Total energy: -800.093054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.093054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.093054 (E_RNA) where: Base-Base interactions energy: -473.088 where: short stacking energy: -183.775 Base-Backbone interact. energy: 0.004 local terms energy: -183.009435 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: -144.000 (S_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: 383 Temperature: 0.950000 Total energy: -789.433182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.433182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.433182 (E_RNA) where: Base-Base interactions energy: -461.754 where: short stacking energy: -172.991 Base-Backbone interact. energy: -1.904 local terms energy: -181.775112 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: -144.000 (S_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: -772.563319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.563319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.563319 (E_RNA) where: Base-Base interactions energy: -450.340 where: short stacking energy: -163.491 Base-Backbone interact. energy: -1.388 local terms energy: -176.835113 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -719.997366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.997366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.797366 (E_RNA) where: Base-Base interactions energy: -415.134 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.790 local terms energy: -161.873051 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: -142.200 (S_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: 383 Temperature: 1.100000 Total energy: -717.578389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.578389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.978389 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.636 local terms energy: -167.215793 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -680.173237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.173237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.773237 (E_RNA) where: Base-Base interactions energy: -380.738 where: short stacking energy: -153.781 Base-Backbone interact. energy: -0.800 local terms energy: -167.235652 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: -131.400 (S_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: 383 Temperature: 1.200000 Total energy: -666.231738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.231738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.631738 (E_RNA) where: Base-Base interactions energy: -376.813 where: short stacking energy: -157.119 Base-Backbone interact. energy: 10.083 local terms energy: -160.901748 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: -138.600 (S_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: 383 Temperature: 1.250000 Total energy: -625.865685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.865685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.265685 (E_RNA) where: Base-Base interactions energy: -356.760 where: short stacking energy: -134.206 Base-Backbone interact. energy: 0.046 local terms energy: -139.551964 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -582.337133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.337133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.137133 (E_RNA) where: Base-Base interactions energy: -318.059 where: short stacking energy: -130.224 Base-Backbone interact. energy: 3.847 local terms energy: -143.925521 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: -124.200 (S_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: 383 Temperature: 1.350000 Total energy: -593.737555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.737555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.937555 (E_RNA) where: Base-Base interactions energy: -323.725 where: short stacking energy: -132.582 Base-Backbone interact. energy: -1.776 local terms energy: -149.436580 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: -118.800 (S_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: 384 Temperature: 0.900000 Total energy: -804.475744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.475744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.875744 (E_RNA) where: Base-Base interactions energy: -474.185 where: short stacking energy: -179.973 Base-Backbone interact. energy: -1.044 local terms energy: -190.646795 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: -138.600 (S_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: 384 Temperature: 0.950000 Total energy: -796.024248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.024248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.824248 (E_RNA) where: Base-Base interactions energy: -484.960 where: short stacking energy: -182.191 Base-Backbone interact. energy: 4.478 local terms energy: -173.341512 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: -142.200 (S_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: -769.513189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.513189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.313189 (E_RNA) where: Base-Base interactions energy: -449.329 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.681 local terms energy: -177.303150 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: -142.200 (S_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: 384 Temperature: 1.050000 Total energy: -738.782846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.782846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.582846 (E_RNA) where: Base-Base interactions energy: -426.665 where: short stacking energy: -174.336 Base-Backbone interact. energy: -1.634 local terms energy: -168.283983 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: -142.200 (S_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: 384 Temperature: 1.100000 Total energy: -728.332975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.332975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.532975 (E_RNA) where: Base-Base interactions energy: -423.337 where: short stacking energy: -159.166 Base-Backbone interact. energy: -0.620 local terms energy: -167.576370 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -683.356577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.356577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.956577 (E_RNA) where: Base-Base interactions energy: -382.479 where: short stacking energy: -154.402 Base-Backbone interact. energy: 2.484 local terms energy: -171.961797 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: -131.400 (S_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: 384 Temperature: 1.200000 Total energy: -645.850367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.850367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.050367 (E_RNA) where: Base-Base interactions energy: -368.707 where: short stacking energy: -141.988 Base-Backbone interact. energy: 2.639 local terms energy: -151.982162 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -645.455693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.455693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.455693 (E_RNA) where: Base-Base interactions energy: -354.007 where: short stacking energy: -141.456 Base-Backbone interact. energy: -0.107 local terms energy: -156.342307 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: -135.000 (S_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: 384 Temperature: 1.300000 Total energy: -559.133387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.133387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.733387 (E_RNA) where: Base-Base interactions energy: -320.797 where: short stacking energy: -122.688 Base-Backbone interact. energy: 3.826 local terms energy: -128.762765 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: -113.400 (S_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: 384 Temperature: 1.350000 Total energy: -583.227606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.227606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.827606 (E_RNA) where: Base-Base interactions energy: -312.842 where: short stacking energy: -116.056 Base-Backbone interact. energy: -0.155 local terms energy: -147.830128 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: -122.400 (S_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: 385 Temperature: 0.900000 Total energy: -813.977757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.977757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.777757 (E_RNA) where: Base-Base interactions energy: -476.466 where: short stacking energy: -182.814 Base-Backbone interact. energy: -2.996 local terms energy: -192.315854 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -785.779772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.779772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.779772 (E_RNA) where: Base-Base interactions energy: -466.286 where: short stacking energy: -173.939 Base-Backbone interact. energy: -0.550 local terms energy: -174.943791 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: -144.000 (S_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: 385 Temperature: 1.000000 Total energy: -801.132097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.132097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.732097 (E_RNA) where: Base-Base interactions energy: -476.911 where: short stacking energy: -183.815 Base-Backbone interact. energy: 3.547 local terms energy: -187.368342 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -720.702895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.702895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.102895 (E_RNA) where: Base-Base interactions energy: -425.315 where: short stacking energy: -152.010 Base-Backbone interact. energy: 0.448 local terms energy: -157.235661 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: -138.600 (S_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: 385 Temperature: 1.100000 Total energy: -713.792012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.792012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.992012 (E_RNA) where: Base-Base interactions energy: -407.228 where: short stacking energy: -160.694 Base-Backbone interact. energy: 0.484 local terms energy: -170.248361 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: -136.800 (S_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: -674.702825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.702825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.902825 (E_RNA) where: Base-Base interactions energy: -396.504 where: short stacking energy: -161.784 Base-Backbone interact. energy: 0.434 local terms energy: -150.832729 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -681.483304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.483304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.483304 (E_RNA) where: Base-Base interactions energy: -407.810 where: short stacking energy: -158.309 Base-Backbone interact. energy: 4.124 local terms energy: -142.796635 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -668.191494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.191494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.591494 (E_RNA) where: Base-Base interactions energy: -389.424 where: short stacking energy: -162.350 Base-Backbone interact. energy: 0.698 local terms energy: -149.865559 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: -129.600 (S_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: 385 Temperature: 1.300000 Total energy: -592.675043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.675043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.475043 (E_RNA) where: Base-Base interactions energy: -331.892 where: short stacking energy: -131.241 Base-Backbone interact. energy: -1.240 local terms energy: -144.342274 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: -115.200 (S_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: 385 Temperature: 1.350000 Total energy: -574.948677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.948677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.348677 (E_RNA) where: Base-Base interactions energy: -315.242 where: short stacking energy: -128.410 Base-Backbone interact. energy: 2.719 local terms energy: -141.825767 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: -120.600 (S_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: 386 Temperature: 0.900000 Total energy: -805.223334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.223334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.023334 (E_RNA) where: Base-Base interactions energy: -479.428 where: short stacking energy: -185.364 Base-Backbone interact. energy: -1.697 local terms energy: -181.898774 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -770.988973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.988973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.588973 (E_RNA) where: Base-Base interactions energy: -461.544 where: short stacking energy: -171.685 Base-Backbone interact. energy: -0.697 local terms energy: -168.347537 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: -140.400 (S_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: 386 Temperature: 1.000000 Total energy: -769.932989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.932989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.732989 (E_RNA) where: Base-Base interactions energy: -454.122 where: short stacking energy: -176.849 Base-Backbone interact. energy: 5.232 local terms energy: -178.843140 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -707.461951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.461951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.661951 (E_RNA) where: Base-Base interactions energy: -409.929 where: short stacking energy: -143.388 Base-Backbone interact. energy: 2.171 local terms energy: -162.903302 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: -136.800 (S_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: 386 Temperature: 1.100000 Total energy: -722.670683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.670683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.670683 (E_RNA) where: Base-Base interactions energy: -412.479 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.309 local terms energy: -174.882739 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: -135.000 (S_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: -644.052814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.052814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.452814 (E_RNA) where: Base-Base interactions energy: -371.158 where: short stacking energy: -144.887 Base-Backbone interact. energy: 6.049 local terms energy: -158.344033 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. 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: -686.624783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.624783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.424783 (E_RNA) where: Base-Base interactions energy: -396.171 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.424 local terms energy: -156.829676 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -646.211707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.211707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.211707 (E_RNA) where: Base-Base interactions energy: -359.697 where: short stacking energy: -132.980 Base-Backbone interact. energy: -1.256 local terms energy: -150.259529 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: -135.000 (S_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: 386 Temperature: 1.300000 Total energy: -590.524201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.524201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.724201 (E_RNA) where: Base-Base interactions energy: -329.823 where: short stacking energy: -128.335 Base-Backbone interact. energy: -0.868 local terms energy: -141.033173 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: -118.800 (S_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: 386 Temperature: 1.350000 Total energy: -562.131464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.131464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.131464 (E_RNA) where: Base-Base interactions energy: -305.135 where: short stacking energy: -135.565 Base-Backbone interact. energy: 1.119 local terms energy: -141.115785 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: -117.000 (S_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: 387 Temperature: 0.900000 Total energy: -811.381347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.381347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.581347 (E_RNA) where: Base-Base interactions energy: -480.132 where: short stacking energy: -187.709 Base-Backbone interact. energy: -0.649 local terms energy: -193.800220 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -777.993827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.993827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.793827 (E_RNA) where: Base-Base interactions energy: -461.568 where: short stacking energy: -174.074 Base-Backbone interact. energy: -1.347 local terms energy: -172.878517 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: -142.200 (S_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: 387 Temperature: 1.000000 Total energy: -757.963425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.963425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.763425 (E_RNA) where: Base-Base interactions energy: -437.769 where: short stacking energy: -162.525 Base-Backbone interact. energy: 0.193 local terms energy: -178.187226 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: -142.200 (S_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: 387 Temperature: 1.050000 Total energy: -720.714081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.714081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.714081 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -169.363 Base-Backbone interact. energy: 1.377 local terms energy: -174.171222 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: -135.000 (S_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: 387 Temperature: 1.100000 Total energy: -726.004560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.004560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.004560 (E_RNA) where: Base-Base interactions energy: -420.919 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.971 local terms energy: -169.114667 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -696.348383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.348383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.148383 (E_RNA) where: Base-Base interactions energy: -394.315 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.544 local terms energy: -168.288716 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -624.957992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.957992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.557992 (E_RNA) where: Base-Base interactions energy: -366.518 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.129 local terms energy: -135.910056 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -669.368872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.368872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.368872 (E_RNA) where: Base-Base interactions energy: -372.436 where: short stacking energy: -152.665 Base-Backbone interact. energy: -0.218 local terms energy: -161.715028 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: -135.000 (S_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: 387 Temperature: 1.300000 Total energy: -600.210035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.210035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.810035 (E_RNA) where: Base-Base interactions energy: -341.614 where: short stacking energy: -135.173 Base-Backbone interact. energy: -0.388 local terms energy: -135.808488 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: -122.400 (S_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: 387 Temperature: 1.350000 Total energy: -590.261644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.261644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.661644 (E_RNA) where: Base-Base interactions energy: -332.707 where: short stacking energy: -120.681 Base-Backbone interact. energy: 0.936 local terms energy: -137.890613 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: -120.600 (S_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: 388 Temperature: 0.900000 Total energy: -807.929140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.929140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.529140 (E_RNA) where: Base-Base interactions energy: -478.418 where: short stacking energy: -180.622 Base-Backbone interact. energy: -1.316 local terms energy: -187.794641 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -784.239611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.239611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.239611 (E_RNA) where: Base-Base interactions energy: -464.607 where: short stacking energy: -170.597 Base-Backbone interact. energy: -2.033 local terms energy: -173.600329 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -758.352166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.352166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.152166 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -175.609 Base-Backbone interact. energy: -1.087 local terms energy: -174.625468 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: -142.200 (S_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: 388 Temperature: 1.050000 Total energy: -728.777575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.777575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.777575 (E_RNA) where: Base-Base interactions energy: -427.302 where: short stacking energy: -176.844 Base-Backbone interact. energy: 0.296 local terms energy: -166.771698 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -719.420183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.420183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.420183 (E_RNA) where: Base-Base interactions energy: -410.478 where: short stacking energy: -174.606 Base-Backbone interact. energy: -0.311 local terms energy: -173.631132 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -696.466971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.466971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.266971 (E_RNA) where: Base-Base interactions energy: -394.178 where: short stacking energy: -151.680 Base-Backbone interact. energy: -1.315 local terms energy: -167.774114 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: -133.200 (S_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: 388 Temperature: 1.200000 Total energy: -675.599674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.599674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.799674 (E_RNA) where: Base-Base interactions energy: -379.801 where: short stacking energy: -143.880 Base-Backbone interact. energy: -0.759 local terms energy: -158.239311 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -603.811359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.811359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.411359 (E_RNA) where: Base-Base interactions energy: -345.724 where: short stacking energy: -146.169 Base-Backbone interact. energy: -0.421 local terms energy: -135.265934 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: -122.400 (S_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: 388 Temperature: 1.300000 Total energy: -613.242756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.242756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.242756 (E_RNA) where: Base-Base interactions energy: -337.257 where: short stacking energy: -125.819 Base-Backbone interact. energy: -0.528 local terms energy: -149.457440 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -570.386115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.386115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.786115 (E_RNA) where: Base-Base interactions energy: -317.127 where: short stacking energy: -119.854 Base-Backbone interact. energy: 1.091 local terms energy: -133.750130 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: -120.600 (S_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: 389 Temperature: 0.900000 Total energy: -814.446368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.446368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.046368 (E_RNA) where: Base-Base interactions energy: -494.287 where: short stacking energy: -194.109 Base-Backbone interact. energy: 0.360 local terms energy: -180.120041 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -789.565028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.565028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.565028 (E_RNA) where: Base-Base interactions energy: -458.456 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.460 local terms energy: -186.649011 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: -144.000 (S_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: 389 Temperature: 1.000000 Total energy: -760.487499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.487499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.087499 (E_RNA) where: Base-Base interactions energy: -440.514 where: short stacking energy: -170.184 Base-Backbone interact. energy: 0.316 local terms energy: -179.888963 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -722.248371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.248371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.448371 (E_RNA) where: Base-Base interactions energy: -406.736 where: short stacking energy: -154.920 Base-Backbone interact. energy: -1.868 local terms energy: -176.844511 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -688.803956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.803956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.003956 (E_RNA) where: Base-Base interactions energy: -395.318 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.044 local terms energy: -156.642041 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -699.846386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.846386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.246386 (E_RNA) where: Base-Base interactions energy: -399.519 where: short stacking energy: -153.063 Base-Backbone interact. energy: -0.420 local terms energy: -161.306838 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: -138.600 (S_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: 389 Temperature: 1.200000 Total energy: -669.472205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.472205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.472205 (E_RNA) where: Base-Base interactions energy: -377.773 where: short stacking energy: -151.432 Base-Backbone interact. energy: -1.250 local terms energy: -155.449439 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -624.677843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.677843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.677843 (E_RNA) where: Base-Base interactions energy: -353.856 where: short stacking energy: -136.659 Base-Backbone interact. energy: 1.852 local terms energy: -146.674340 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: -126.000 (S_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: 389 Temperature: 1.300000 Total energy: -593.024429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.024429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.824429 (E_RNA) where: Base-Base interactions energy: -328.178 where: short stacking energy: -132.862 Base-Backbone interact. energy: 1.546 local terms energy: -142.191649 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -577.149415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.149415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.549415 (E_RNA) where: Base-Base interactions energy: -326.232 where: short stacking energy: -126.084 Base-Backbone interact. energy: -1.053 local terms energy: -138.264288 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -789.907723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.907723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.707723 (E_RNA) where: Base-Base interactions energy: -470.714 where: short stacking energy: -169.408 Base-Backbone interact. energy: 0.183 local terms energy: -177.176314 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: -142.200 (S_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: 390 Temperature: 0.950000 Total energy: -796.052443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.052443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.652443 (E_RNA) where: Base-Base interactions energy: -464.919 where: short stacking energy: -175.389 Base-Backbone interact. energy: -2.420 local terms energy: -188.313720 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: -140.400 (S_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: 390 Temperature: 1.000000 Total energy: -759.008280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.008280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.808280 (E_RNA) where: Base-Base interactions energy: -438.833 where: short stacking energy: -174.221 Base-Backbone interact. energy: -0.704 local terms energy: -177.271106 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -720.319616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.319616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.519616 (E_RNA) where: Base-Base interactions energy: -416.826 where: short stacking energy: -156.924 Base-Backbone interact. energy: 0.294 local terms energy: -166.987568 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: -136.800 (S_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: 390 Temperature: 1.100000 Total energy: -727.350159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.350159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.550159 (E_RNA) where: Base-Base interactions energy: -415.056 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.231 local terms energy: -175.262847 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -680.442512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.442512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.242512 (E_RNA) where: Base-Base interactions energy: -401.323 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.337 local terms energy: -145.582220 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -650.186712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.186712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.186712 (E_RNA) where: Base-Base interactions energy: -368.785 where: short stacking energy: -148.507 Base-Backbone interact. energy: 4.158 local terms energy: -159.560262 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -642.903646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.903646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.903646 (E_RNA) where: Base-Base interactions energy: -369.109 where: short stacking energy: -136.755 Base-Backbone interact. energy: 0.133 local terms energy: -138.928225 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -580.954011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.954011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.554011 (E_RNA) where: Base-Base interactions energy: -322.047 where: short stacking energy: -137.863 Base-Backbone interact. energy: 0.325 local terms energy: -136.831615 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: -122.400 (S_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: 390 Temperature: 1.350000 Total energy: -562.076806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.076806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.076806 (E_RNA) where: Base-Base interactions energy: -305.740 where: short stacking energy: -107.257 Base-Backbone interact. energy: 0.968 local terms energy: -140.304966 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -775.079518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.079518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.079518 (E_RNA) where: Base-Base interactions energy: -457.771 where: short stacking energy: -162.457 Base-Backbone interact. energy: -1.217 local terms energy: -172.091766 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: -144.000 (S_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: -795.088757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.088757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.888757 (E_RNA) where: Base-Base interactions energy: -477.435 where: short stacking energy: -179.946 Base-Backbone interact. energy: -0.152 local terms energy: -175.301532 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: -142.200 (S_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: 391 Temperature: 1.000000 Total energy: -744.634814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.634814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.234814 (E_RNA) where: Base-Base interactions energy: -431.588 where: short stacking energy: -171.787 Base-Backbone interact. energy: -0.798 local terms energy: -171.849278 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -712.192193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.192193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.192193 (E_RNA) where: Base-Base interactions energy: -400.281 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.716 local terms energy: -176.194746 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -707.354537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.354537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.954537 (E_RNA) where: Base-Base interactions energy: -413.018 where: short stacking energy: -171.038 Base-Backbone interact. energy: -0.953 local terms energy: -152.983877 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -673.764835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.764835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.564835 (E_RNA) where: Base-Base interactions energy: -382.526 where: short stacking energy: -143.401 Base-Backbone interact. energy: -0.030 local terms energy: -158.007854 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: -133.200 (S_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: -630.298854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.298854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.898854 (E_RNA) where: Base-Base interactions energy: -362.384 where: short stacking energy: -144.414 Base-Backbone interact. energy: 1.908 local terms energy: -147.422640 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: -122.400 (S_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: 391 Temperature: 1.250000 Total energy: -601.741025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.741025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.341025 (E_RNA) where: Base-Base interactions energy: -326.907 where: short stacking energy: -131.985 Base-Backbone interact. energy: 1.554 local terms energy: -153.988459 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -653.125622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.125622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.925622 (E_RNA) where: Base-Base interactions energy: -380.184 where: short stacking energy: -142.776 Base-Backbone interact. energy: 0.058 local terms energy: -130.799295 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: -142.200 (S_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: 391 Temperature: 1.350000 Total energy: -550.690111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.690111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.490111 (E_RNA) where: Base-Base interactions energy: -303.136 where: short stacking energy: -114.286 Base-Backbone interact. energy: 2.035 local terms energy: -143.388579 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -789.684587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.684587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.284587 (E_RNA) where: Base-Base interactions energy: -462.470 where: short stacking energy: -163.825 Base-Backbone interact. energy: -1.299 local terms energy: -185.515482 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: -140.400 (S_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: -782.015041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.015041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.815041 (E_RNA) where: Base-Base interactions energy: -467.218 where: short stacking energy: -175.644 Base-Backbone interact. energy: -1.197 local terms energy: -171.400402 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -743.482274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.482274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.282274 (E_RNA) where: Base-Base interactions energy: -435.112 where: short stacking energy: -166.292 Base-Backbone interact. energy: 2.239 local terms energy: -168.408776 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: -142.200 (S_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: 392 Temperature: 1.050000 Total energy: -721.722407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.722407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.322407 (E_RNA) where: Base-Base interactions energy: -402.538 where: short stacking energy: -149.036 Base-Backbone interact. energy: 1.002 local terms energy: -179.786884 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -696.393257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.393257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.993257 (E_RNA) where: Base-Base interactions energy: -406.367 where: short stacking energy: -157.517 Base-Backbone interact. energy: 0.953 local terms energy: -159.579555 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: -131.400 (S_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: 392 Temperature: 1.150000 Total energy: -703.617009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.617009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.017009 (E_RNA) where: Base-Base interactions energy: -395.260 where: short stacking energy: -160.210 Base-Backbone interact. energy: 0.722 local terms energy: -170.479119 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: -138.600 (S_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: -641.319766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.319766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.719766 (E_RNA) where: Base-Base interactions energy: -380.521 where: short stacking energy: -150.009 Base-Backbone interact. energy: 2.918 local terms energy: -134.116818 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: -129.600 (S_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: 392 Temperature: 1.250000 Total energy: -582.138980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.138980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.338980 (E_RNA) where: Base-Base interactions energy: -331.180 where: short stacking energy: -129.439 Base-Backbone interact. energy: -0.755 local terms energy: -131.404000 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -655.131651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.131651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.531651 (E_RNA) where: Base-Base interactions energy: -375.650 where: short stacking energy: -141.531 Base-Backbone interact. energy: -0.995 local terms energy: -139.885827 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -32.074 Dist. restrs. and SS energy: -138.600 (S_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: 392 Temperature: 1.350000 Total energy: -565.982126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.982126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.182126 (E_RNA) where: Base-Base interactions energy: -320.329 where: short stacking energy: -124.445 Base-Backbone interact. energy: 2.318 local terms energy: -129.171335 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -790.256758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.256758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.256758 (E_RNA) where: Base-Base interactions energy: -470.677 where: short stacking energy: -163.633 Base-Backbone interact. energy: -1.654 local terms energy: -173.926409 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: -144.000 (S_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: 393 Temperature: 0.950000 Total energy: -787.595365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.595365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.395365 (E_RNA) where: Base-Base interactions energy: -471.009 where: short stacking energy: -191.979 Base-Backbone interact. energy: -1.904 local terms energy: -172.482238 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -730.406597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.406597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.006597 (E_RNA) where: Base-Base interactions energy: -409.260 where: short stacking energy: -167.935 Base-Backbone interact. energy: -1.151 local terms energy: -179.595151 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -697.810884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.810884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.410884 (E_RNA) where: Base-Base interactions energy: -402.203 where: short stacking energy: -152.393 Base-Backbone interact. energy: 0.853 local terms energy: -165.060674 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -714.595509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.595509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.595509 (E_RNA) where: Base-Base interactions energy: -413.774 where: short stacking energy: -169.192 Base-Backbone interact. energy: -1.205 local terms energy: -155.616884 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -687.630580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.630580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.030580 (E_RNA) where: Base-Base interactions energy: -394.581 where: short stacking energy: -158.044 Base-Backbone interact. energy: 0.244 local terms energy: -154.693516 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -630.546024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.546024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.546024 (E_RNA) where: Base-Base interactions energy: -360.372 where: short stacking energy: -141.626 Base-Backbone interact. energy: 0.727 local terms energy: -144.900869 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -677.233798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.233798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.033798 (E_RNA) where: Base-Base interactions energy: -386.422 where: short stacking energy: -143.434 Base-Backbone interact. energy: -0.706 local terms energy: -147.905293 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: -142.200 (S_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: 393 Temperature: 1.300000 Total energy: -579.822557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.822557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.622557 (E_RNA) where: Base-Base interactions energy: -326.298 where: short stacking energy: -113.894 Base-Backbone interact. energy: -2.016 local terms energy: -127.308982 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: -124.200 (S_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: 393 Temperature: 1.350000 Total energy: -533.791291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.791291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.591291 (E_RNA) where: Base-Base interactions energy: -295.221 where: short stacking energy: -109.313 Base-Backbone interact. energy: -1.980 local terms energy: -130.390244 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -799.577524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.577524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.377524 (E_RNA) where: Base-Base interactions energy: -479.789 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.849 local terms energy: -176.739255 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: -142.200 (S_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: 394 Temperature: 0.950000 Total energy: -780.049217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.049217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.249217 (E_RNA) where: Base-Base interactions energy: -460.616 where: short stacking energy: -181.094 Base-Backbone interact. energy: 4.275 local terms energy: -186.908511 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -740.909603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.909603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.109603 (E_RNA) where: Base-Base interactions energy: -428.772 where: short stacking energy: -168.153 Base-Backbone interact. energy: 0.794 local terms energy: -176.131484 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -702.716693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.716693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.916693 (E_RNA) where: Base-Base interactions energy: -410.711 where: short stacking energy: -167.354 Base-Backbone interact. energy: 0.266 local terms energy: -164.471619 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: -127.800 (S_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: 394 Temperature: 1.100000 Total energy: -713.331933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.331933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.331933 (E_RNA) where: Base-Base interactions energy: -409.032 where: short stacking energy: -149.461 Base-Backbone interact. energy: -0.808 local terms energy: -159.491694 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -705.811831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.811831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.211831 (E_RNA) where: Base-Base interactions energy: -404.288 where: short stacking energy: -161.150 Base-Backbone interact. energy: 1.048 local terms energy: -163.972217 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: -138.600 (S_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: 394 Temperature: 1.200000 Total energy: -689.821208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.821208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.821208 (E_RNA) where: Base-Base interactions energy: -384.749 where: short stacking energy: -151.783 Base-Backbone interact. energy: -1.005 local terms energy: -160.067058 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: -144.000 (S_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: 394 Temperature: 1.250000 Total energy: -632.816758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.816758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.016758 (E_RNA) where: Base-Base interactions energy: -366.597 where: short stacking energy: -141.522 Base-Backbone interact. energy: -1.113 local terms energy: -137.306780 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: -127.800 (S_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: 394 Temperature: 1.300000 Total energy: -576.762686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.762686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.962686 (E_RNA) where: Base-Base interactions energy: -323.444 where: short stacking energy: -118.817 Base-Backbone interact. energy: 1.817 local terms energy: -136.335262 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -24.151 Dist. restrs. and SS energy: -118.800 (S_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: 394 Temperature: 1.350000 Total energy: -583.413966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.413966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.613966 (E_RNA) where: Base-Base interactions energy: -313.720 where: short stacking energy: -118.399 Base-Backbone interact. energy: -1.134 local terms energy: -149.759472 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -798.702792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.702792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.702792 (E_RNA) where: Base-Base interactions energy: -471.684 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.981 local terms energy: -182.037406 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: -144.000 (S_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: 395 Temperature: 0.950000 Total energy: -770.441128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.441128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.841128 (E_RNA) where: Base-Base interactions energy: -452.025 where: short stacking energy: -173.374 Base-Backbone interact. energy: -0.340 local terms energy: -179.476047 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -742.948685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.948685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.148685 (E_RNA) where: Base-Base interactions energy: -427.503 where: short stacking energy: -170.574 Base-Backbone interact. energy: -1.061 local terms energy: -177.585184 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -704.757368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.757368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.157368 (E_RNA) where: Base-Base interactions energy: -397.616 where: short stacking energy: -146.851 Base-Backbone interact. energy: -1.046 local terms energy: -176.495577 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: -129.600 (S_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: 395 Temperature: 1.100000 Total energy: -711.748613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.748613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.348613 (E_RNA) where: Base-Base interactions energy: -397.937 where: short stacking energy: -154.107 Base-Backbone interact. energy: -0.552 local terms energy: -172.859305 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -702.395058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.395058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.995058 (E_RNA) where: Base-Base interactions energy: -405.721 where: short stacking energy: -160.979 Base-Backbone interact. energy: -1.270 local terms energy: -155.004443 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: -140.400 (S_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: 395 Temperature: 1.200000 Total energy: -696.654256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.654256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.454256 (E_RNA) where: Base-Base interactions energy: -400.651 where: short stacking energy: -155.135 Base-Backbone interact. energy: 0.448 local terms energy: -154.251318 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: -142.200 (S_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: 395 Temperature: 1.250000 Total energy: -641.267769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.267769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.267769 (E_RNA) where: Base-Base interactions energy: -354.379 where: short stacking energy: -138.387 Base-Backbone interact. energy: -1.881 local terms energy: -159.007124 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: -126.000 (S_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: 395 Temperature: 1.300000 Total energy: -601.510576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.510576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.710576 (E_RNA) where: Base-Base interactions energy: -340.647 where: short stacking energy: -126.396 Base-Backbone interact. energy: -0.716 local terms energy: -132.347225 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: -127.800 (S_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: 395 Temperature: 1.350000 Total energy: -587.380350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.380350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.580350 (E_RNA) where: Base-Base interactions energy: -331.331 where: short stacking energy: -126.843 Base-Backbone interact. energy: 4.527 local terms energy: -141.776464 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -805.637106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.637106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.637106 (E_RNA) where: Base-Base interactions energy: -479.850 where: short stacking energy: -181.520 Base-Backbone interact. energy: -0.824 local terms energy: -180.963028 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: -144.000 (S_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: 396 Temperature: 0.950000 Total energy: -759.238669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.238669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.438669 (E_RNA) where: Base-Base interactions energy: -442.284 where: short stacking energy: -176.193 Base-Backbone interact. energy: -1.153 local terms energy: -179.001757 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: -136.800 (S_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: 396 Temperature: 1.000000 Total energy: -719.179551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.179551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.579551 (E_RNA) where: Base-Base interactions energy: -419.358 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.234 local terms energy: -169.987275 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -718.871388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.871388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.071388 (E_RNA) where: Base-Base interactions energy: -404.307 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.664 local terms energy: -177.100657 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -704.050896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.050896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.250896 (E_RNA) where: Base-Base interactions energy: -400.594 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.847 local terms energy: -165.810082 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: -136.800 (S_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: 396 Temperature: 1.150000 Total energy: -706.628448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.628448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.028448 (E_RNA) where: Base-Base interactions energy: -408.050 where: short stacking energy: -146.632 Base-Backbone interact. energy: -1.034 local terms energy: -158.944377 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: -138.600 (S_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: 396 Temperature: 1.200000 Total energy: -679.477635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.477635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.477635 (E_RNA) where: Base-Base interactions energy: -395.803 where: short stacking energy: -153.578 Base-Backbone interact. energy: -1.233 local terms energy: -147.441405 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: -135.000 (S_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: 396 Temperature: 1.250000 Total energy: -599.743994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.743994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.943994 (E_RNA) where: Base-Base interactions energy: -341.898 where: short stacking energy: -127.953 Base-Backbone interact. energy: 1.803 local terms energy: -140.849077 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: -118.800 (S_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: 396 Temperature: 1.300000 Total energy: -601.625134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.625134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.025134 (E_RNA) where: Base-Base interactions energy: -334.036 where: short stacking energy: -121.157 Base-Backbone interact. energy: 0.580 local terms energy: -138.568709 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -25.348 Dist. restrs. and SS energy: -129.600 (S_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: 396 Temperature: 1.350000 Total energy: -597.411384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.411384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.011384 (E_RNA) where: Base-Base interactions energy: -341.928 where: short stacking energy: -140.615 Base-Backbone interact. energy: 5.033 local terms energy: -147.116264 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. 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: -803.179405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.179405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.179405 (E_RNA) where: Base-Base interactions energy: -478.278 where: short stacking energy: -180.874 Base-Backbone interact. energy: -1.845 local terms energy: -179.057043 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: -144.000 (S_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: -762.969847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.969847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.169847 (E_RNA) where: Base-Base interactions energy: -439.452 where: short stacking energy: -167.623 Base-Backbone interact. energy: -2.226 local terms energy: -184.491820 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: -136.800 (S_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: 397 Temperature: 1.000000 Total energy: -733.906206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.906206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.506206 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -165.647 Base-Backbone interact. energy: -1.480 local terms energy: -183.602023 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: -131.400 (S_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: 397 Temperature: 1.050000 Total energy: -743.145961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.145961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.145961 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -160.315 Base-Backbone interact. energy: -1.820 local terms energy: -171.191484 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: -144.000 (S_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: 397 Temperature: 1.100000 Total energy: -732.482752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.482752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.682752 (E_RNA) where: Base-Base interactions energy: -428.959 where: short stacking energy: -160.403 Base-Backbone interact. energy: -1.028 local terms energy: -165.696094 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: -136.800 (S_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: 397 Temperature: 1.150000 Total energy: -720.284666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.284666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.484666 (E_RNA) where: Base-Base interactions energy: -419.622 where: short stacking energy: -166.237 Base-Backbone interact. energy: -1.173 local terms energy: -162.690056 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: -136.800 (S_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: 397 Temperature: 1.200000 Total energy: -688.831412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.831412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.031412 (E_RNA) where: Base-Base interactions energy: -400.609 where: short stacking energy: -150.783 Base-Backbone interact. energy: 1.122 local terms energy: -152.544739 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: -136.800 (S_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: 397 Temperature: 1.250000 Total energy: -604.443877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.443877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.643877 (E_RNA) where: Base-Base interactions energy: -340.411 where: short stacking energy: -127.355 Base-Backbone interact. energy: 2.193 local terms energy: -138.425859 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -578.862231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.862231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.462231 (E_RNA) where: Base-Base interactions energy: -319.917 where: short stacking energy: -111.347 Base-Backbone interact. energy: -0.903 local terms energy: -144.642226 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: -113.400 (S_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: 397 Temperature: 1.350000 Total energy: -557.910726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.910726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.110726 (E_RNA) where: Base-Base interactions energy: -305.673 where: short stacking energy: -120.208 Base-Backbone interact. energy: -1.647 local terms energy: -131.790396 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -814.075035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.075035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.075035 (E_RNA) where: Base-Base interactions energy: -489.954 where: short stacking energy: -185.319 Base-Backbone interact. energy: -0.499 local terms energy: -179.621826 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: -144.000 (S_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: 398 Temperature: 0.950000 Total energy: -760.842425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.842425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.642425 (E_RNA) where: Base-Base interactions energy: -441.954 where: short stacking energy: -170.424 Base-Backbone interact. energy: -0.446 local terms energy: -176.243117 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -755.691862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.691862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.691862 (E_RNA) where: Base-Base interactions energy: -424.700 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.370 local terms energy: -186.622280 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -706.406919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.406919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.806919 (E_RNA) where: Base-Base interactions energy: -409.069 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.818 local terms energy: -166.920236 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: -129.600 (S_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: 398 Temperature: 1.100000 Total energy: -715.713579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.713579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.513579 (E_RNA) where: Base-Base interactions energy: -414.199 where: short stacking energy: -165.391 Base-Backbone interact. energy: -1.147 local terms energy: -167.168248 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: -133.200 (S_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: 398 Temperature: 1.150000 Total energy: -704.186879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.186879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.586879 (E_RNA) where: Base-Base interactions energy: -399.944 where: short stacking energy: -156.362 Base-Backbone interact. energy: -1.631 local terms energy: -173.011495 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: -129.600 (S_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: 398 Temperature: 1.200000 Total energy: -676.098348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.098348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.898348 (E_RNA) where: Base-Base interactions energy: -384.794 where: short stacking energy: -144.660 Base-Backbone interact. energy: 1.244 local terms energy: -150.348564 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: -142.200 (S_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: 398 Temperature: 1.250000 Total energy: -592.948751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.948751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.548751 (E_RNA) where: Base-Base interactions energy: -330.356 where: short stacking energy: -122.198 Base-Backbone interact. energy: 3.755 local terms energy: -143.947685 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: -122.400 (S_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: 398 Temperature: 1.300000 Total energy: -581.761214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.761214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.961214 (E_RNA) where: Base-Base interactions energy: -340.363 where: short stacking energy: -140.561 Base-Backbone interact. energy: -1.336 local terms energy: -130.262566 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -549.690942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.690942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.290942 (E_RNA) where: Base-Base interactions energy: -314.950 where: short stacking energy: -128.939 Base-Backbone interact. energy: -1.062 local terms energy: -129.278846 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -804.407467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.407467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.407467 (E_RNA) where: Base-Base interactions energy: -476.165 where: short stacking energy: -175.897 Base-Backbone interact. energy: -0.831 local terms energy: -183.411930 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: -144.000 (S_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: 399 Temperature: 0.950000 Total energy: -773.411515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.411515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.411515 (E_RNA) where: Base-Base interactions energy: -431.097 where: short stacking energy: -163.845 Base-Backbone interact. energy: -1.207 local terms energy: -197.107420 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: -144.000 (S_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: 399 Temperature: 1.000000 Total energy: -740.781335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.781335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.181335 (E_RNA) where: Base-Base interactions energy: -433.621 where: short stacking energy: -172.528 Base-Backbone interact. energy: -0.626 local terms energy: -167.934096 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -723.742042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.742042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.942042 (E_RNA) where: Base-Base interactions energy: -403.940 where: short stacking energy: -153.190 Base-Backbone interact. energy: -2.310 local terms energy: -180.692615 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -715.431763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.431763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.431763 (E_RNA) where: Base-Base interactions energy: -412.994 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.900 local terms energy: -175.537520 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -707.848678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.848678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.848678 (E_RNA) where: Base-Base interactions energy: -411.351 where: short stacking energy: -154.959 Base-Backbone interact. energy: -2.169 local terms energy: -159.329013 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: -135.000 (S_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: 399 Temperature: 1.200000 Total energy: -685.361540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.361540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.361540 (E_RNA) where: Base-Base interactions energy: -399.528 where: short stacking energy: -146.856 Base-Backbone interact. energy: -1.249 local terms energy: -140.585392 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: -144.000 (S_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: 399 Temperature: 1.250000 Total energy: -599.755307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.755307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.355307 (E_RNA) where: Base-Base interactions energy: -335.462 where: short stacking energy: -131.192 Base-Backbone interact. energy: -0.771 local terms energy: -141.121956 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: -122.400 (S_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: 399 Temperature: 1.300000 Total energy: -580.228999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.228999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.628999 (E_RNA) where: Base-Base interactions energy: -319.837 where: short stacking energy: -118.916 Base-Backbone interact. energy: 1.802 local terms energy: -141.594829 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -543.136862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.136862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.736862 (E_RNA) where: Base-Base interactions energy: -318.002 where: short stacking energy: -119.060 Base-Backbone interact. energy: 2.114 local terms energy: -122.848837 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -815.737973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.737973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.537973 (E_RNA) where: Base-Base interactions energy: -491.916 where: short stacking energy: -179.343 Base-Backbone interact. energy: -1.641 local terms energy: -179.981569 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: -142.200 (S_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: 400 Temperature: 0.950000 Total energy: -764.827216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.827216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.827216 (E_RNA) where: Base-Base interactions energy: -450.636 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.648 local terms energy: -169.543060 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: -144.000 (S_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: 400 Temperature: 1.000000 Total energy: -747.823824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.823824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.023824 (E_RNA) where: Base-Base interactions energy: -431.130 where: short stacking energy: -179.624 Base-Backbone interact. energy: -0.696 local terms energy: -179.197495 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -746.013220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.013220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.213220 (E_RNA) where: Base-Base interactions energy: -438.012 where: short stacking energy: -169.028 Base-Backbone interact. energy: 0.335 local terms energy: -171.536437 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -717.532690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.532690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.932690 (E_RNA) where: Base-Base interactions energy: -413.970 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.972 local terms energy: -172.990862 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: -129.600 (S_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: 400 Temperature: 1.150000 Total energy: -692.075808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.075808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.475808 (E_RNA) where: Base-Base interactions energy: -398.482 where: short stacking energy: -158.939 Base-Backbone interact. energy: -1.095 local terms energy: -153.899446 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: -138.600 (S_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: 400 Temperature: 1.200000 Total energy: -682.776108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.776108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.976108 (E_RNA) where: Base-Base interactions energy: -391.782 where: short stacking energy: -155.911 Base-Backbone interact. energy: 0.678 local terms energy: -154.871849 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -606.538318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.538318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.938318 (E_RNA) where: Base-Base interactions energy: -335.442 where: short stacking energy: -134.705 Base-Backbone interact. energy: 0.713 local terms energy: -142.209331 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: -129.600 (S_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: 400 Temperature: 1.300000 Total energy: -576.910343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.910343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.510343 (E_RNA) where: Base-Base interactions energy: -319.821 where: short stacking energy: -129.233 Base-Backbone interact. energy: -1.835 local terms energy: -141.854087 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -568.022076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.022076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.022076 (E_RNA) where: Base-Base interactions energy: -328.362 where: short stacking energy: -130.893 Base-Backbone interact. energy: 5.677 local terms energy: -137.337302 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -807.861585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.861585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.861585 (E_RNA) where: Base-Base interactions energy: -490.728 where: short stacking energy: -184.536 Base-Backbone interact. energy: -1.014 local terms energy: -172.119396 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: -144.000 (S_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: 401 Temperature: 0.950000 Total energy: -772.187500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.187500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.787500 (E_RNA) where: Base-Base interactions energy: -440.992 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.872 local terms energy: -189.924073 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: -140.400 (S_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: 401 Temperature: 1.000000 Total energy: -747.156143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.156143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.956143 (E_RNA) where: Base-Base interactions energy: -426.995 where: short stacking energy: -167.181 Base-Backbone interact. energy: -1.265 local terms energy: -176.695725 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -727.541264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.541264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.941264 (E_RNA) where: Base-Base interactions energy: -429.983 where: short stacking energy: -173.671 Base-Backbone interact. energy: 0.465 local terms energy: -168.422974 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -735.794540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.794540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.994540 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -162.739 Base-Backbone interact. energy: -2.771 local terms energy: -172.573751 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -686.204065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.204065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.404065 (E_RNA) where: Base-Base interactions energy: -404.944 where: short stacking energy: -151.005 Base-Backbone interact. energy: 3.433 local terms energy: -147.892497 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: -136.800 (S_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: 401 Temperature: 1.200000 Total energy: -679.437942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.437942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.837942 (E_RNA) where: Base-Base interactions energy: -377.754 where: short stacking energy: -145.359 Base-Backbone interact. energy: -0.180 local terms energy: -162.904090 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -631.846261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.846261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.246261 (E_RNA) where: Base-Base interactions energy: -358.210 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.788 local terms energy: -143.248285 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: -129.600 (S_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: 401 Temperature: 1.300000 Total energy: -606.516312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.516312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.116312 (E_RNA) where: Base-Base interactions energy: -337.131 where: short stacking energy: -132.959 Base-Backbone interact. energy: 1.181 local terms energy: -148.167215 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -572.717233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.717233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.717233 (E_RNA) where: Base-Base interactions energy: -333.560 where: short stacking energy: -138.803 Base-Backbone interact. energy: -1.237 local terms energy: -129.920036 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -818.702155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.702155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.502155 (E_RNA) where: Base-Base interactions energy: -490.059 where: short stacking energy: -178.268 Base-Backbone interact. energy: -1.025 local terms energy: -185.418319 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: -142.200 (S_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: 402 Temperature: 0.950000 Total energy: -763.293813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.293813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.293813 (E_RNA) where: Base-Base interactions energy: -438.548 where: short stacking energy: -161.833 Base-Backbone interact. energy: 1.506 local terms energy: -182.252195 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: -144.000 (S_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: 402 Temperature: 1.000000 Total energy: -743.495659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.495659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.895659 (E_RNA) where: Base-Base interactions energy: -437.360 where: short stacking energy: -170.395 Base-Backbone interact. energy: -1.947 local terms energy: -174.587805 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: -129.600 (S_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: 402 Temperature: 1.050000 Total energy: -758.271759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.271759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.071759 (E_RNA) where: Base-Base interactions energy: -445.891 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.699 local terms energy: -169.481138 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -713.889596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.889596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.689596 (E_RNA) where: Base-Base interactions energy: -414.284 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.494 local terms energy: -165.911598 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: -133.200 (S_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: 402 Temperature: 1.150000 Total energy: -709.165284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.165284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.365284 (E_RNA) where: Base-Base interactions energy: -406.501 where: short stacking energy: -150.652 Base-Backbone interact. energy: -1.229 local terms energy: -164.635566 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: -136.800 (S_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: 402 Temperature: 1.200000 Total energy: -684.847253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.847253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.447253 (E_RNA) where: Base-Base interactions energy: -387.125 where: short stacking energy: -143.305 Base-Backbone interact. energy: -0.777 local terms energy: -165.545307 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -625.296492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.296492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.296492 (E_RNA) where: Base-Base interactions energy: -354.535 where: short stacking energy: -140.290 Base-Backbone interact. energy: 1.519 local terms energy: -146.280207 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -565.645468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.645468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.245468 (E_RNA) where: Base-Base interactions energy: -326.096 where: short stacking energy: -123.578 Base-Backbone interact. energy: 4.057 local terms energy: -130.206468 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: -113.400 (S_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: 402 Temperature: 1.350000 Total energy: -571.119819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.119819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.919819 (E_RNA) where: Base-Base interactions energy: -316.530 where: short stacking energy: -129.893 Base-Backbone interact. energy: 0.746 local terms energy: -131.136315 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -800.748167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.748167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.548167 (E_RNA) where: Base-Base interactions energy: -481.785 where: short stacking energy: -181.931 Base-Backbone interact. energy: -0.428 local terms energy: -176.335085 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: -142.200 (S_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: 403 Temperature: 0.950000 Total energy: -769.732991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.732991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.532991 (E_RNA) where: Base-Base interactions energy: -444.734 where: short stacking energy: -169.937 Base-Backbone interact. energy: -1.612 local terms energy: -181.186476 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -736.636553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.636553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.836553 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.764 local terms energy: -179.596376 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -724.091605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.091605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.891605 (E_RNA) where: Base-Base interactions energy: -420.685 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.906 local terms energy: -169.300590 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: -133.200 (S_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: 403 Temperature: 1.100000 Total energy: -735.687029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.687029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.887029 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -165.674 Base-Backbone interact. energy: -1.609 local terms energy: -162.259655 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -717.547822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.547822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.547822 (E_RNA) where: Base-Base interactions energy: -413.949 where: short stacking energy: -155.307 Base-Backbone interact. energy: 0.339 local terms energy: -168.937672 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: -135.000 (S_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: 403 Temperature: 1.200000 Total energy: -685.592113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.592113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.792113 (E_RNA) where: Base-Base interactions energy: -397.486 where: short stacking energy: -140.441 Base-Backbone interact. energy: -0.184 local terms energy: -151.122055 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -623.831428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.831428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.031428 (E_RNA) where: Base-Base interactions energy: -352.249 where: short stacking energy: -154.387 Base-Backbone interact. energy: 0.760 local terms energy: -144.541971 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -568.108888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.108888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.508888 (E_RNA) where: Base-Base interactions energy: -318.885 where: short stacking energy: -127.262 Base-Backbone interact. energy: -0.605 local terms energy: -137.018610 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: -111.600 (S_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: 403 Temperature: 1.350000 Total energy: -572.048791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.048791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.648791 (E_RNA) where: Base-Base interactions energy: -325.254 where: short stacking energy: -121.419 Base-Backbone interact. energy: 0.971 local terms energy: -125.366241 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -797.440548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.440548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.240548 (E_RNA) where: Base-Base interactions energy: -487.156 where: short stacking energy: -173.343 Base-Backbone interact. energy: 0.489 local terms energy: -168.573223 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: -142.200 (S_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: 404 Temperature: 0.950000 Total energy: -750.737283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.737283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.137283 (E_RNA) where: Base-Base interactions energy: -435.947 where: short stacking energy: -168.729 Base-Backbone interact. energy: 1.441 local terms energy: -177.631011 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: -138.600 (S_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: 404 Temperature: 1.000000 Total energy: -733.183917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.183917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.183917 (E_RNA) where: Base-Base interactions energy: -417.008 where: short stacking energy: -167.163 Base-Backbone interact. energy: -2.333 local terms energy: -178.842827 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -746.768194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.768194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.568194 (E_RNA) where: Base-Base interactions energy: -442.936 where: short stacking energy: -175.674 Base-Backbone interact. energy: -0.047 local terms energy: -161.585898 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: -142.200 (S_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: 404 Temperature: 1.100000 Total energy: -735.789071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.789071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.589071 (E_RNA) where: Base-Base interactions energy: -426.416 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.359 local terms energy: -166.813658 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -707.947819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.947819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.547819 (E_RNA) where: Base-Base interactions energy: -407.015 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.427 local terms energy: -160.105828 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -712.019421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.019421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.019421 (E_RNA) where: Base-Base interactions energy: -405.517 where: short stacking energy: -159.517 Base-Backbone interact. energy: -1.608 local terms energy: -169.894849 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: -135.000 (S_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: 404 Temperature: 1.250000 Total energy: -625.949571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.949571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.949571 (E_RNA) where: Base-Base interactions energy: -345.196 where: short stacking energy: -142.033 Base-Backbone interact. energy: -1.334 local terms energy: -153.420053 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: -126.000 (S_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: 404 Temperature: 1.300000 Total energy: -590.680730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.680730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.680730 (E_RNA) where: Base-Base interactions energy: -338.344 where: short stacking energy: -130.732 Base-Backbone interact. energy: 2.182 local terms energy: -128.518870 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -553.047627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.047627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.447627 (E_RNA) where: Base-Base interactions energy: -308.033 where: short stacking energy: -122.026 Base-Backbone interact. energy: -1.024 local terms energy: -132.389988 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -805.269302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.269302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.869302 (E_RNA) where: Base-Base interactions energy: -487.934 where: short stacking energy: -180.973 Base-Backbone interact. energy: -0.650 local terms energy: -176.285225 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: -140.400 (S_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: 405 Temperature: 0.950000 Total energy: -751.573403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.573403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.373403 (E_RNA) where: Base-Base interactions energy: -439.088 where: short stacking energy: -175.655 Base-Backbone interact. energy: -1.261 local terms energy: -178.023920 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: -133.200 (S_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: 405 Temperature: 1.000000 Total energy: -752.577314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.577314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.177314 (E_RNA) where: Base-Base interactions energy: -440.597 where: short stacking energy: -170.107 Base-Backbone interact. energy: 1.161 local terms energy: -172.741327 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: -140.400 (S_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: 405 Temperature: 1.050000 Total energy: -742.701697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.701697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.301697 (E_RNA) where: Base-Base interactions energy: -448.755 where: short stacking energy: -170.876 Base-Backbone interact. energy: -1.201 local terms energy: -152.345915 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: -140.400 (S_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: 405 Temperature: 1.100000 Total energy: -733.116300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.116300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.916300 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -150.835 Base-Backbone interact. energy: -1.189 local terms energy: -169.425865 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: -142.200 (S_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: 405 Temperature: 1.150000 Total energy: -704.659954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.659954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.659954 (E_RNA) where: Base-Base interactions energy: -407.815 where: short stacking energy: -162.769 Base-Backbone interact. energy: -1.181 local terms energy: -160.664214 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: -135.000 (S_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: 405 Temperature: 1.200000 Total energy: -698.027288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.027288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.227288 (E_RNA) where: Base-Base interactions energy: -413.872 where: short stacking energy: -152.633 Base-Backbone interact. energy: 3.297 local terms energy: -150.652326 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -637.734246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.734246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.134246 (E_RNA) where: Base-Base interactions energy: -339.133 where: short stacking energy: -138.992 Base-Backbone interact. energy: 1.408 local terms energy: -170.408807 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: -129.600 (S_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: 405 Temperature: 1.300000 Total energy: -588.773467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.773467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.373467 (E_RNA) where: Base-Base interactions energy: -335.326 where: short stacking energy: -132.862 Base-Backbone interact. energy: 0.575 local terms energy: -131.622712 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -570.260656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.260656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.660656 (E_RNA) where: Base-Base interactions energy: -315.036 where: short stacking energy: -128.213 Base-Backbone interact. energy: -0.473 local terms energy: -143.151215 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -812.631024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.631024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.631024 (E_RNA) where: Base-Base interactions energy: -501.846 where: short stacking energy: -180.041 Base-Backbone interact. energy: 0.417 local terms energy: -167.202277 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: -144.000 (S_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: 406 Temperature: 0.950000 Total energy: -741.461723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.461723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.461723 (E_RNA) where: Base-Base interactions energy: -423.725 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.741 local terms energy: -181.996007 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: -135.000 (S_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: 406 Temperature: 1.000000 Total energy: -760.553629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.553629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.553629 (E_RNA) where: Base-Base interactions energy: -453.860 where: short stacking energy: -160.762 Base-Backbone interact. energy: -1.012 local terms energy: -161.681198 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: -144.000 (S_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: 406 Temperature: 1.050000 Total energy: -730.685868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.685868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.485868 (E_RNA) where: Base-Base interactions energy: -424.912 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.697 local terms energy: -162.877210 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: -142.200 (S_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: 406 Temperature: 1.100000 Total energy: -724.213094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.213094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.413094 (E_RNA) where: Base-Base interactions energy: -411.780 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.460 local terms energy: -175.173238 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: -136.800 (S_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: 406 Temperature: 1.150000 Total energy: -696.521718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.521718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.721718 (E_RNA) where: Base-Base interactions energy: -387.069 where: short stacking energy: -148.462 Base-Backbone interact. energy: 0.400 local terms energy: -173.052327 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: -136.800 (S_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: 406 Temperature: 1.200000 Total energy: -680.881098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.881098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.081098 (E_RNA) where: Base-Base interactions energy: -394.404 where: short stacking energy: -155.425 Base-Backbone interact. energy: -1.078 local terms energy: -148.599453 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -624.649766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.649766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.849766 (E_RNA) where: Base-Base interactions energy: -368.588 where: short stacking energy: -134.669 Base-Backbone interact. energy: 4.150 local terms energy: -132.411864 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: -127.800 (S_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: 406 Temperature: 1.300000 Total energy: -588.628694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.628694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.028694 (E_RNA) where: Base-Base interactions energy: -327.873 where: short stacking energy: -135.114 Base-Backbone interact. energy: 1.146 local terms energy: -141.302138 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -552.552196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.552196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.352196 (E_RNA) where: Base-Base interactions energy: -304.729 where: short stacking energy: -108.899 Base-Backbone interact. energy: -0.768 local terms energy: -131.855398 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -817.038175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.038175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.038175 (E_RNA) where: Base-Base interactions energy: -486.203 where: short stacking energy: -179.258 Base-Backbone interact. energy: -2.485 local terms energy: -184.349347 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: -144.000 (S_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: -761.702456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.702456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.702456 (E_RNA) where: Base-Base interactions energy: -445.502 where: short stacking energy: -164.802 Base-Backbone interact. energy: 1.848 local terms energy: -174.047914 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -733.427668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.427668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.427668 (E_RNA) where: Base-Base interactions energy: -429.491 where: short stacking energy: -172.283 Base-Backbone interact. energy: 1.171 local terms energy: -170.108120 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -733.087164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.087164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.287164 (E_RNA) where: Base-Base interactions energy: -424.635 where: short stacking energy: -169.235 Base-Backbone interact. energy: 1.214 local terms energy: -172.866244 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -725.847739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.847739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.647739 (E_RNA) where: Base-Base interactions energy: -416.671 where: short stacking energy: -164.803 Base-Backbone interact. energy: -1.205 local terms energy: -165.771903 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: -142.200 (S_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: 407 Temperature: 1.150000 Total energy: -709.340444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.340444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.140444 (E_RNA) where: Base-Base interactions energy: -406.538 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.621 local terms energy: -168.981433 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: -133.200 (S_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: 407 Temperature: 1.200000 Total energy: -693.162872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.162872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.762872 (E_RNA) where: Base-Base interactions energy: -399.781 where: short stacking energy: -155.601 Base-Backbone interact. energy: -1.332 local terms energy: -151.649410 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: -140.400 (S_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: 407 Temperature: 1.250000 Total energy: -591.611337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.611337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.411337 (E_RNA) where: Base-Base interactions energy: -317.249 where: short stacking energy: -124.828 Base-Backbone interact. energy: -0.167 local terms energy: -158.995403 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -578.256966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.256966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.256966 (E_RNA) where: Base-Base interactions energy: -317.642 where: short stacking energy: -117.273 Base-Backbone interact. energy: 6.246 local terms energy: -140.860980 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -574.065433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.065433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.465433 (E_RNA) where: Base-Base interactions energy: -320.665 where: short stacking energy: -130.006 Base-Backbone interact. energy: 5.785 local terms energy: -147.585213 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -819.797039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.797039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.597039 (E_RNA) where: Base-Base interactions energy: -497.018 where: short stacking energy: -184.048 Base-Backbone interact. energy: 0.267 local terms energy: -180.846302 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: -142.200 (S_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: 408 Temperature: 0.950000 Total energy: -803.750630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.750630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.750630 (E_RNA) where: Base-Base interactions energy: -477.137 where: short stacking energy: -182.819 Base-Backbone interact. energy: -1.545 local terms energy: -181.069357 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -749.176789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.176789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.976789 (E_RNA) where: Base-Base interactions energy: -437.272 where: short stacking energy: -180.351 Base-Backbone interact. energy: -1.102 local terms energy: -177.603517 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -722.813382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.813382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.813382 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -169.477 Base-Backbone interact. energy: 0.387 local terms energy: -171.051951 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -718.384761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.384761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.584761 (E_RNA) where: Base-Base interactions energy: -413.729 where: short stacking energy: -154.045 Base-Backbone interact. energy: 0.728 local terms energy: -168.583425 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: -136.800 (S_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: 408 Temperature: 1.150000 Total energy: -705.600252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.600252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.200252 (E_RNA) where: Base-Base interactions energy: -412.838 where: short stacking energy: -150.044 Base-Backbone interact. energy: -1.395 local terms energy: -150.967544 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: -140.400 (S_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: 408 Temperature: 1.200000 Total energy: -678.710135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.710135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.910135 (E_RNA) where: Base-Base interactions energy: -387.023 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.603 local terms energy: -154.284556 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: -136.800 (S_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: 408 Temperature: 1.250000 Total energy: -630.277701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.277701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.077701 (E_RNA) where: Base-Base interactions energy: -359.684 where: short stacking energy: -137.385 Base-Backbone interact. energy: 4.789 local terms energy: -151.182759 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -604.187872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.187872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.987872 (E_RNA) where: Base-Base interactions energy: -351.865 where: short stacking energy: -136.475 Base-Backbone interact. energy: 0.954 local terms energy: -138.077297 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -549.336585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.336585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.136585 (E_RNA) where: Base-Base interactions energy: -300.632 where: short stacking energy: -116.914 Base-Backbone interact. energy: 0.834 local terms energy: -143.338725 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -815.931571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.931571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.931571 (E_RNA) where: Base-Base interactions energy: -489.827 where: short stacking energy: -186.013 Base-Backbone interact. energy: -1.247 local terms energy: -180.857348 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: -144.000 (S_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: 409 Temperature: 0.950000 Total energy: -785.332189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.332189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.132189 (E_RNA) where: Base-Base interactions energy: -472.945 where: short stacking energy: -180.192 Base-Backbone interact. energy: -0.736 local terms energy: -169.451508 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -748.508840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.508840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.708840 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -172.192 Base-Backbone interact. energy: -1.767 local terms energy: -174.657700 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -714.506565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.506565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.906565 (E_RNA) where: Base-Base interactions energy: -407.662 where: short stacking energy: -157.996 Base-Backbone interact. energy: -1.988 local terms energy: -166.256080 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -724.954439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.954439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.954439 (E_RNA) where: Base-Base interactions energy: -433.144 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.820 local terms energy: -155.990663 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -689.492334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.492334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.892334 (E_RNA) where: Base-Base interactions energy: -395.234 where: short stacking energy: -158.712 Base-Backbone interact. energy: 1.497 local terms energy: -157.154413 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: -138.600 (S_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: 409 Temperature: 1.200000 Total energy: -686.742677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.742677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.342677 (E_RNA) where: Base-Base interactions energy: -389.250 where: short stacking energy: -143.231 Base-Backbone interact. energy: 1.308 local terms energy: -158.400295 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -609.144654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.144654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.344654 (E_RNA) where: Base-Base interactions energy: -337.073 where: short stacking energy: -142.942 Base-Backbone interact. energy: -1.560 local terms energy: -142.712442 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: -127.800 (S_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: 409 Temperature: 1.300000 Total energy: -589.830881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.830881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.230881 (E_RNA) where: Base-Base interactions energy: -330.748 where: short stacking energy: -124.539 Base-Backbone interact. energy: -1.719 local terms energy: -136.764547 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -556.498486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.498486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.498486 (E_RNA) where: Base-Base interactions energy: -302.874 where: short stacking energy: -114.079 Base-Backbone interact. energy: 2.564 local terms energy: -139.188306 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -804.881364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.881364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.681364 (E_RNA) where: Base-Base interactions energy: -478.657 where: short stacking energy: -182.555 Base-Backbone interact. energy: -2.791 local terms energy: -181.233239 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: -142.200 (S_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: -783.313284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.313284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.913284 (E_RNA) where: Base-Base interactions energy: -459.200 where: short stacking energy: -182.899 Base-Backbone interact. energy: -1.522 local terms energy: -182.191592 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -741.486666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.486666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.686666 (E_RNA) where: Base-Base interactions energy: -434.812 where: short stacking energy: -170.746 Base-Backbone interact. energy: -1.556 local terms energy: -168.318306 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -731.035300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.035300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.435300 (E_RNA) where: Base-Base interactions energy: -419.307 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.317 local terms energy: -172.811227 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -714.727068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.727068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.127068 (E_RNA) where: Base-Base interactions energy: -415.691 where: short stacking energy: -164.245 Base-Backbone interact. energy: -1.006 local terms energy: -168.429948 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: -129.600 (S_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: 410 Temperature: 1.150000 Total energy: -678.677012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.677012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.277012 (E_RNA) where: Base-Base interactions energy: -380.862 where: short stacking energy: -152.550 Base-Backbone interact. energy: -0.325 local terms energy: -166.090358 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: -131.400 (S_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: 410 Temperature: 1.200000 Total energy: -686.328394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.328394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.728394 (E_RNA) where: Base-Base interactions energy: -394.714 where: short stacking energy: -154.918 Base-Backbone interact. energy: 1.263 local terms energy: -163.276848 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -620.057007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.057007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.057007 (E_RNA) where: Base-Base interactions energy: -335.932 where: short stacking energy: -138.829 Base-Backbone interact. energy: -0.057 local terms energy: -158.068487 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: -126.000 (S_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: 410 Temperature: 1.300000 Total energy: -580.258742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.258742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.058742 (E_RNA) where: Base-Base interactions energy: -335.007 where: short stacking energy: -131.590 Base-Backbone interact. energy: 0.327 local terms energy: -130.379546 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -528.824938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.824938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.424938 (E_RNA) where: Base-Base interactions energy: -297.576 where: short stacking energy: -103.502 Base-Backbone interact. energy: -0.422 local terms energy: -117.426019 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -822.998239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.998239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.998239 (E_RNA) where: Base-Base interactions energy: -500.167 where: short stacking energy: -182.086 Base-Backbone interact. energy: -1.213 local terms energy: -177.618112 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: -144.000 (S_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: -801.797006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.797006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.797006 (E_RNA) where: Base-Base interactions energy: -473.098 where: short stacking energy: -182.349 Base-Backbone interact. energy: -1.497 local terms energy: -183.201415 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -747.925044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.925044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.125044 (E_RNA) where: Base-Base interactions energy: -436.855 where: short stacking energy: -157.732 Base-Backbone interact. energy: 1.155 local terms energy: -175.424594 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: -136.800 (S_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: 411 Temperature: 1.050000 Total energy: -737.785577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.785577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.385577 (E_RNA) where: Base-Base interactions energy: -417.360 where: short stacking energy: -154.085 Base-Backbone interact. energy: -1.090 local terms energy: -178.934661 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -713.823453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.823453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.023453 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.289 local terms energy: -165.228846 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: -127.800 (S_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: 411 Temperature: 1.150000 Total energy: -677.239453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.239453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.239453 (E_RNA) where: Base-Base interactions energy: -384.581 where: short stacking energy: -149.966 Base-Backbone interact. energy: 0.372 local terms energy: -158.030157 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: -135.000 (S_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: 411 Temperature: 1.200000 Total energy: -680.739082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.739082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.139082 (E_RNA) where: Base-Base interactions energy: -399.406 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.995 local terms energy: -150.738138 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: -129.600 (S_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: 411 Temperature: 1.250000 Total energy: -627.943077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.943077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.743077 (E_RNA) where: Base-Base interactions energy: -339.875 where: short stacking energy: -143.258 Base-Backbone interact. energy: -1.829 local terms energy: -162.038380 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: -124.200 (S_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: 411 Temperature: 1.300000 Total energy: -584.300224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.300224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.700224 (E_RNA) where: Base-Base interactions energy: -334.207 where: short stacking energy: -121.224 Base-Backbone interact. energy: 0.371 local terms energy: -138.864026 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -515.438712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.438712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.838712 (E_RNA) where: Base-Base interactions energy: -285.799 where: short stacking energy: -117.983 Base-Backbone interact. energy: -0.496 local terms energy: -135.543790 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -818.226498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.226498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.226498 (E_RNA) where: Base-Base interactions energy: -479.389 where: short stacking energy: -175.201 Base-Backbone interact. energy: -0.101 local terms energy: -194.736482 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: -144.000 (S_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: 412 Temperature: 0.950000 Total energy: -798.056007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.056007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.856007 (E_RNA) where: Base-Base interactions energy: -474.462 where: short stacking energy: -189.182 Base-Backbone interact. energy: 0.901 local terms energy: -182.294954 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -762.674816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.674816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.874816 (E_RNA) where: Base-Base interactions energy: -452.536 where: short stacking energy: -167.719 Base-Backbone interact. energy: -1.165 local terms energy: -172.173614 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: -136.800 (S_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: 412 Temperature: 1.050000 Total energy: -712.062120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.062120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.262120 (E_RNA) where: Base-Base interactions energy: -416.214 where: short stacking energy: -172.450 Base-Backbone interact. energy: -0.757 local terms energy: -158.291531 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -724.247535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.247535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.247535 (E_RNA) where: Base-Base interactions energy: -410.649 where: short stacking energy: -145.029 Base-Backbone interact. energy: -0.907 local terms energy: -168.691181 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -718.115999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.115999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.515999 (E_RNA) where: Base-Base interactions energy: -429.411 where: short stacking energy: -171.266 Base-Backbone interact. energy: 0.372 local terms energy: -159.477572 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: -129.600 (S_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: 412 Temperature: 1.200000 Total energy: -674.982322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.982322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.782322 (E_RNA) where: Base-Base interactions energy: -402.905 where: short stacking energy: -153.271 Base-Backbone interact. energy: 2.352 local terms energy: -150.229201 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: -124.200 (S_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: 412 Temperature: 1.250000 Total energy: -608.114488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.114488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.514488 (E_RNA) where: Base-Base interactions energy: -340.001 where: short stacking energy: -132.724 Base-Backbone interact. energy: 6.430 local terms energy: -144.943174 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: -129.600 (S_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: 412 Temperature: 1.300000 Total energy: -560.124406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.124406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.524406 (E_RNA) where: Base-Base interactions energy: -316.484 where: short stacking energy: -131.506 Base-Backbone interact. energy: 0.088 local terms energy: -132.128980 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -525.737978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.737978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.937978 (E_RNA) where: Base-Base interactions energy: -293.789 where: short stacking energy: -114.803 Base-Backbone interact. energy: 1.028 local terms energy: -132.177428 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -824.109258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.109258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.109258 (E_RNA) where: Base-Base interactions energy: -501.310 where: short stacking energy: -185.655 Base-Backbone interact. energy: -1.881 local terms energy: -176.917904 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: -144.000 (S_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: 413 Temperature: 0.950000 Total energy: -794.758061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.758061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.758061 (E_RNA) where: Base-Base interactions energy: -461.035 where: short stacking energy: -181.274 Base-Backbone interact. energy: -1.750 local terms energy: -187.973206 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -764.108978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.108978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.308978 (E_RNA) where: Base-Base interactions energy: -446.742 where: short stacking energy: -160.073 Base-Backbone interact. energy: -2.484 local terms energy: -178.082907 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -726.343871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.343871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.143871 (E_RNA) where: Base-Base interactions energy: -422.349 where: short stacking energy: -159.737 Base-Backbone interact. energy: 0.591 local terms energy: -162.386384 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -720.293407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.293407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.693407 (E_RNA) where: Base-Base interactions energy: -413.312 where: short stacking energy: -151.097 Base-Backbone interact. energy: -1.515 local terms energy: -166.865900 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -696.908645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.908645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.108645 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.715 local terms energy: -157.507083 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: -127.800 (S_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: 413 Temperature: 1.200000 Total energy: -696.749502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.749502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.749502 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -139.524 Base-Backbone interact. energy: 1.293 local terms energy: -166.034577 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: -135.000 (S_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: 413 Temperature: 1.250000 Total energy: -592.677338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.677338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.677338 (E_RNA) where: Base-Base interactions energy: -325.752 where: short stacking energy: -124.724 Base-Backbone interact. energy: 7.367 local terms energy: -157.293021 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: -117.000 (S_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: 413 Temperature: 1.300000 Total energy: -570.929469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.929469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.329469 (E_RNA) where: Base-Base interactions energy: -335.876 where: short stacking energy: -127.465 Base-Backbone interact. energy: 2.864 local terms energy: -126.317198 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -544.073566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.073566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.873566 (E_RNA) where: Base-Base interactions energy: -309.278 where: short stacking energy: -129.264 Base-Backbone interact. energy: 2.348 local terms energy: -130.944346 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -31.749 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -795.492205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.492205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.492205 (E_RNA) where: Base-Base interactions energy: -478.181 where: short stacking energy: -172.043 Base-Backbone interact. energy: -1.045 local terms energy: -172.266713 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: -144.000 (S_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: -797.401902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.401902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.201902 (E_RNA) where: Base-Base interactions energy: -478.401 where: short stacking energy: -185.469 Base-Backbone interact. energy: -0.655 local terms energy: -176.146038 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -753.348242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.348242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.548242 (E_RNA) where: Base-Base interactions energy: -443.919 where: short stacking energy: -167.580 Base-Backbone interact. energy: -1.093 local terms energy: -171.536234 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -738.345146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.345146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.145146 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.908 local terms energy: -162.810688 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -719.395733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.395733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.795733 (E_RNA) where: Base-Base interactions energy: -422.041 where: short stacking energy: -153.771 Base-Backbone interact. energy: 0.987 local terms energy: -159.740943 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -702.486242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.486242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.886242 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -148.346 Base-Backbone interact. energy: -1.646 local terms energy: -166.207850 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: -129.600 (S_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: 414 Temperature: 1.200000 Total energy: -689.408724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.408724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.608724 (E_RNA) where: Base-Base interactions energy: -398.687 where: short stacking energy: -140.299 Base-Backbone interact. energy: -0.100 local terms energy: -162.821661 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: -127.800 (S_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: 414 Temperature: 1.250000 Total energy: -606.083372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.083372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.083372 (E_RNA) where: Base-Base interactions energy: -345.199 where: short stacking energy: -137.372 Base-Backbone interact. energy: 4.052 local terms energy: -138.936354 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -536.052826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.052826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.652826 (E_RNA) where: Base-Base interactions energy: -301.057 where: short stacking energy: -119.465 Base-Backbone interact. energy: -1.443 local terms energy: -120.152618 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: -113.400 (S_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: 414 Temperature: 1.350000 Total energy: -555.418423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.418423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.018423 (E_RNA) where: Base-Base interactions energy: -319.356 where: short stacking energy: -127.325 Base-Backbone interact. energy: 1.822 local terms energy: -115.484474 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -786.616645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.616645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.616645 (E_RNA) where: Base-Base interactions energy: -455.475 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.600 local terms energy: -186.541251 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -746.595778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.595778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.195778 (E_RNA) where: Base-Base interactions energy: -438.002 where: short stacking energy: -175.377 Base-Backbone interact. energy: 0.458 local terms energy: -177.651322 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: -131.400 (S_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: -761.601066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.601066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.401066 (E_RNA) where: Base-Base interactions energy: -445.645 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.115 local terms energy: -173.640887 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: -142.200 (S_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: 415 Temperature: 1.050000 Total energy: -740.887953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.887953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.287953 (E_RNA) where: Base-Base interactions energy: -424.953 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.379 local terms energy: -176.956177 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -721.629015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.629015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.629015 (E_RNA) where: Base-Base interactions energy: -409.041 where: short stacking energy: -155.569 Base-Backbone interact. energy: -1.311 local terms energy: -167.277184 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -702.449602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.449602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.849602 (E_RNA) where: Base-Base interactions energy: -392.903 where: short stacking energy: -154.305 Base-Backbone interact. energy: -0.466 local terms energy: -179.481094 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: -129.600 (S_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: 415 Temperature: 1.200000 Total energy: -684.350645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.350645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.950645 (E_RNA) where: Base-Base interactions energy: -402.900 where: short stacking energy: -151.207 Base-Backbone interact. energy: -0.544 local terms energy: -149.506350 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -558.370865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.370865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.570865 (E_RNA) where: Base-Base interactions energy: -323.227 where: short stacking energy: -129.458 Base-Backbone interact. energy: 1.813 local terms energy: -136.156083 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -23.045 Dist. restrs. and SS energy: -100.800 (S_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: 415 Temperature: 1.300000 Total energy: -620.913230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.913230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.113230 (E_RNA) where: Base-Base interactions energy: -351.809 where: short stacking energy: -141.090 Base-Backbone interact. energy: 2.088 local terms energy: -143.392241 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: -127.800 (S_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: 415 Temperature: 1.350000 Total energy: -569.103344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.103344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.103344 (E_RNA) where: Base-Base interactions energy: -309.814 where: short stacking energy: -124.612 Base-Backbone interact. energy: 2.025 local terms energy: -135.314985 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -789.033035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.033035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.833035 (E_RNA) where: Base-Base interactions energy: -460.346 where: short stacking energy: -173.521 Base-Backbone interact. energy: -2.364 local terms energy: -193.123092 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -789.696441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.696441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.496441 (E_RNA) where: Base-Base interactions energy: -463.374 where: short stacking energy: -170.960 Base-Backbone interact. energy: -1.743 local terms energy: -182.380199 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: -142.200 (S_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: 416 Temperature: 1.000000 Total energy: -773.514538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.514538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.314538 (E_RNA) where: Base-Base interactions energy: -456.531 where: short stacking energy: -178.646 Base-Backbone interact. energy: 1.577 local terms energy: -176.361293 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -735.445645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.445645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.645645 (E_RNA) where: Base-Base interactions energy: -420.473 where: short stacking energy: -168.296 Base-Backbone interact. energy: 1.348 local terms energy: -179.519838 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -702.913353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.913353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.313353 (E_RNA) where: Base-Base interactions energy: -398.380 where: short stacking energy: -149.735 Base-Backbone interact. energy: -0.258 local terms energy: -165.675384 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. 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: -682.244569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.244569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.644569 (E_RNA) where: Base-Base interactions energy: -403.982 where: short stacking energy: -150.400 Base-Backbone interact. energy: -1.302 local terms energy: -147.360218 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: -129.600 (S_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: -696.042929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.042929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.242929 (E_RNA) where: Base-Base interactions energy: -410.118 where: short stacking energy: -160.217 Base-Backbone interact. energy: -1.096 local terms energy: -157.029311 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: -127.800 (S_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: -536.917802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.917802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.517802 (E_RNA) where: Base-Base interactions energy: -300.423 where: short stacking energy: -114.170 Base-Backbone interact. energy: -0.778 local terms energy: -131.316683 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: -104.400 (S_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: 416 Temperature: 1.300000 Total energy: -607.522322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.522322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.322322 (E_RNA) where: Base-Base interactions energy: -351.157 where: short stacking energy: -148.739 Base-Backbone interact. energy: 3.264 local terms energy: -135.429123 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: -124.200 (S_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: 416 Temperature: 1.350000 Total energy: -592.997204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.997204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.797204 (E_RNA) where: Base-Base interactions energy: -345.812 where: short stacking energy: -130.548 Base-Backbone interact. energy: 0.631 local terms energy: -123.616549 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -25.738 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -785.113923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.113923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.313923 (E_RNA) where: Base-Base interactions energy: -464.962 where: short stacking energy: -168.262 Base-Backbone interact. energy: -1.722 local terms energy: -181.630424 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: -136.800 (S_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: 417 Temperature: 0.950000 Total energy: -796.193223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.193223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.793223 (E_RNA) where: Base-Base interactions energy: -481.826 where: short stacking energy: -177.441 Base-Backbone interact. energy: 0.309 local terms energy: -174.276227 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: -140.400 (S_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: -777.892684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.892684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.892684 (E_RNA) where: Base-Base interactions energy: -466.426 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.528 local terms energy: -166.938854 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -736.149933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.149933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.149933 (E_RNA) where: Base-Base interactions energy: -424.097 where: short stacking energy: -173.180 Base-Backbone interact. energy: -0.601 local terms energy: -176.451412 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -724.402181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.402181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.602181 (E_RNA) where: Base-Base interactions energy: -419.847 where: short stacking energy: -161.552 Base-Backbone interact. energy: 0.645 local terms energy: -168.399831 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: -136.800 (S_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: -710.736389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.736389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.136389 (E_RNA) where: Base-Base interactions energy: -417.607 where: short stacking energy: -155.228 Base-Backbone interact. energy: -1.203 local terms energy: -162.325865 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -717.059920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.059920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.659920 (E_RNA) where: Base-Base interactions energy: -415.931 where: short stacking energy: -152.587 Base-Backbone interact. energy: -1.544 local terms energy: -159.184568 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: -140.400 (S_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: 417 Temperature: 1.250000 Total energy: -600.772903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.772903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.972903 (E_RNA) where: Base-Base interactions energy: -337.283 where: short stacking energy: -137.013 Base-Backbone interact. energy: 0.597 local terms energy: -145.287306 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -518.627446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.627446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.427446 (E_RNA) where: Base-Base interactions energy: -297.916 where: short stacking energy: -101.190 Base-Backbone interact. energy: -0.703 local terms energy: -122.808369 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: -97.200 (S_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: 417 Temperature: 1.350000 Total energy: -552.913298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.913298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.313298 (E_RNA) where: Base-Base interactions energy: -309.013 where: short stacking energy: -110.854 Base-Backbone interact. energy: 0.065 local terms energy: -123.365212 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: -120.600 (S_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: 418 Temperature: 0.900000 Total energy: -783.296278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.296278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.296278 (E_RNA) where: Base-Base interactions energy: -458.263 where: short stacking energy: -169.720 Base-Backbone interact. energy: 0.563 local terms energy: -181.596574 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -772.593925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.593925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.593925 (E_RNA) where: Base-Base interactions energy: -460.084 where: short stacking energy: -176.993 Base-Backbone interact. energy: 0.243 local terms energy: -177.753602 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: -135.000 (S_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: -763.831096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.831096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.831096 (E_RNA) where: Base-Base interactions energy: -446.750 where: short stacking energy: -156.596 Base-Backbone interact. energy: 0.833 local terms energy: -173.914373 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -763.778973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.778973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.978973 (E_RNA) where: Base-Base interactions energy: -452.818 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.431 local terms energy: -173.730601 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -716.243372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.243372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.443372 (E_RNA) where: Base-Base interactions energy: -425.966 where: short stacking energy: -152.629 Base-Backbone interact. energy: -1.117 local terms energy: -161.360511 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -695.795461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.795461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.995461 (E_RNA) where: Base-Base interactions energy: -399.973 where: short stacking energy: -150.051 Base-Backbone interact. energy: 0.743 local terms energy: -159.765507 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -700.620715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.620715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.620715 (E_RNA) where: Base-Base interactions energy: -402.229 where: short stacking energy: -147.213 Base-Backbone interact. energy: 0.670 local terms energy: -155.061693 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: -144.000 (S_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: 418 Temperature: 1.250000 Total energy: -597.820449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.820449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.420449 (E_RNA) where: Base-Base interactions energy: -328.299 where: short stacking energy: -126.423 Base-Backbone interact. energy: 1.815 local terms energy: -148.936792 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: -122.400 (S_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: 418 Temperature: 1.300000 Total energy: -576.863940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.863940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.663940 (E_RNA) where: Base-Base interactions energy: -313.145 where: short stacking energy: -123.421 Base-Backbone interact. energy: 4.488 local terms energy: -144.006576 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -518.190046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.190046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.390046 (E_RNA) where: Base-Base interactions energy: -279.861 where: short stacking energy: -92.107 Base-Backbone interact. energy: -0.750 local terms energy: -127.779089 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -16.898 Dist. restrs. and SS energy: -109.800 (S_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: 419 Temperature: 0.900000 Total energy: -804.360925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.360925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.160925 (E_RNA) where: Base-Base interactions energy: -477.801 where: short stacking energy: -182.731 Base-Backbone interact. energy: -2.313 local terms energy: -182.046624 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -765.085596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.085596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.085596 (E_RNA) where: Base-Base interactions energy: -442.361 where: short stacking energy: -176.081 Base-Backbone interact. energy: -1.121 local terms energy: -177.603733 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -757.115154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.115154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.715154 (E_RNA) where: Base-Base interactions energy: -446.880 where: short stacking energy: -170.662 Base-Backbone interact. energy: -1.131 local terms energy: -177.703873 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -746.926533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.926533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.126533 (E_RNA) where: Base-Base interactions energy: -436.886 where: short stacking energy: -177.997 Base-Backbone interact. energy: -1.850 local terms energy: -171.390553 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -716.299674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.299674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.899674 (E_RNA) where: Base-Base interactions energy: -414.889 where: short stacking energy: -152.803 Base-Backbone interact. energy: 0.549 local terms energy: -170.560150 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -717.526577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.526577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.326577 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -167.624 Base-Backbone interact. energy: -1.204 local terms energy: -163.446869 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: -142.200 (S_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: 419 Temperature: 1.200000 Total energy: -690.475110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.475110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.475110 (E_RNA) where: Base-Base interactions energy: -397.583 where: short stacking energy: -152.194 Base-Backbone interact. energy: 0.454 local terms energy: -158.346581 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -597.211589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.211589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.011589 (E_RNA) where: Base-Base interactions energy: -325.823 where: short stacking energy: -125.253 Base-Backbone interact. energy: -0.346 local terms energy: -146.841819 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: -124.200 (S_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: 419 Temperature: 1.300000 Total energy: -592.404278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.404278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.204278 (E_RNA) where: Base-Base interactions energy: -332.340 where: short stacking energy: -134.594 Base-Backbone interact. energy: 1.064 local terms energy: -145.927534 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -512.632284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.632284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.432284 (E_RNA) where: Base-Base interactions energy: -270.300 where: short stacking energy: -109.427 Base-Backbone interact. energy: -1.751 local terms energy: -134.380701 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: -106.200 (S_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: 420 Temperature: 0.900000 Total energy: -803.286099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.286099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.286099 (E_RNA) where: Base-Base interactions energy: -478.694 where: short stacking energy: -179.191 Base-Backbone interact. energy: 0.033 local terms energy: -180.625682 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -764.766393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.766393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.766393 (E_RNA) where: Base-Base interactions energy: -435.416 where: short stacking energy: -168.091 Base-Backbone interact. energy: -1.252 local terms energy: -184.098088 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: -144.000 (S_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: 420 Temperature: 1.000000 Total energy: -759.898751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.898751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.498751 (E_RNA) where: Base-Base interactions energy: -447.921 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.669 local terms energy: -170.909166 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -749.218882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.218882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.818882 (E_RNA) where: Base-Base interactions energy: -437.798 where: short stacking energy: -178.503 Base-Backbone interact. energy: -0.982 local terms energy: -170.039217 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -730.361584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.361584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.161584 (E_RNA) where: Base-Base interactions energy: -419.523 where: short stacking energy: -162.876 Base-Backbone interact. energy: 0.434 local terms energy: -169.072273 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: -142.200 (S_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: 420 Temperature: 1.150000 Total energy: -705.059912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.059912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.059912 (E_RNA) where: Base-Base interactions energy: -407.565 where: short stacking energy: -154.693 Base-Backbone interact. energy: -1.095 local terms energy: -170.399969 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: -126.000 (S_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: 420 Temperature: 1.200000 Total energy: -706.162817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.162817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.762817 (E_RNA) where: Base-Base interactions energy: -410.218 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.767 local terms energy: -163.777445 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -634.603683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.603683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.803683 (E_RNA) where: Base-Base interactions energy: -366.655 where: short stacking energy: -150.842 Base-Backbone interact. energy: 0.411 local terms energy: -140.559774 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: -127.800 (S_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: 420 Temperature: 1.300000 Total energy: -611.143776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.143776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.543776 (E_RNA) where: Base-Base interactions energy: -344.960 where: short stacking energy: -137.134 Base-Backbone interact. energy: -0.524 local terms energy: -145.059206 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -466.820833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.820833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.420833 (E_RNA) where: Base-Base interactions energy: -268.599 where: short stacking energy: -117.005 Base-Backbone interact. energy: 0.648 local terms energy: -103.469847 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: -95.400 (S_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: 421 Temperature: 0.900000 Total energy: -789.067620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.067620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.667620 (E_RNA) where: Base-Base interactions energy: -478.407 where: short stacking energy: -183.696 Base-Backbone interact. energy: -0.034 local terms energy: -170.227032 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -763.810708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.810708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.610708 (E_RNA) where: Base-Base interactions energy: -445.197 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.798 local terms energy: -175.616244 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: -142.200 (S_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: 421 Temperature: 1.000000 Total energy: -764.476764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.476764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.476764 (E_RNA) where: Base-Base interactions energy: -458.121 where: short stacking energy: -166.142 Base-Backbone interact. energy: -1.105 local terms energy: -161.249886 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -747.272137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.272137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.272137 (E_RNA) where: Base-Base interactions energy: -435.096 where: short stacking energy: -161.255 Base-Backbone interact. energy: -1.364 local terms energy: -166.812268 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: -144.000 (S_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: 421 Temperature: 1.100000 Total energy: -716.262746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.262746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.662746 (E_RNA) where: Base-Base interactions energy: -411.361 where: short stacking energy: -165.064 Base-Backbone interact. energy: 0.487 local terms energy: -166.789583 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: -138.600 (S_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: 421 Temperature: 1.150000 Total energy: -706.947481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.947481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.547481 (E_RNA) where: Base-Base interactions energy: -405.769 where: short stacking energy: -143.978 Base-Backbone interact. energy: -1.819 local terms energy: -167.959277 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: -131.400 (S_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: 421 Temperature: 1.200000 Total energy: -686.417892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.417892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.617892 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -153.375 Base-Backbone interact. energy: 0.475 local terms energy: -148.993822 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: -136.800 (S_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: 421 Temperature: 1.250000 Total energy: -613.745722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.745722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.945722 (E_RNA) where: Base-Base interactions energy: -348.214 where: short stacking energy: -135.686 Base-Backbone interact. energy: -0.555 local terms energy: -137.175851 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -25.842 Dist. restrs. and SS energy: -127.800 (S_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: 421 Temperature: 1.300000 Total energy: -609.541890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.541890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.141890 (E_RNA) where: Base-Base interactions energy: -337.146 where: short stacking energy: -133.684 Base-Backbone interact. energy: 1.951 local terms energy: -151.947091 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -521.335282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.335282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.935282 (E_RNA) where: Base-Base interactions energy: -293.720 where: short stacking energy: -114.911 Base-Backbone interact. energy: 4.628 local terms energy: -127.843018 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -14.844 Dist. restrs. and SS energy: -104.400 (S_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: 422 Temperature: 0.900000 Total energy: -802.021218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.021218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.821218 (E_RNA) where: Base-Base interactions energy: -476.527 where: short stacking energy: -176.574 Base-Backbone interact. energy: -0.389 local terms energy: -182.904621 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -763.019996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.019996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.819996 (E_RNA) where: Base-Base interactions energy: -440.858 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.429 local terms energy: -179.532579 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: -142.200 (S_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: 422 Temperature: 1.000000 Total energy: -778.691538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.691538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.691538 (E_RNA) where: Base-Base interactions energy: -459.573 where: short stacking energy: -168.517 Base-Backbone interact. energy: -1.038 local terms energy: -174.080020 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -730.295620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.295620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.695620 (E_RNA) where: Base-Base interactions energy: -427.289 where: short stacking energy: -164.105 Base-Backbone interact. energy: 0.586 local terms energy: -164.992332 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -718.982612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.982612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.182612 (E_RNA) where: Base-Base interactions energy: -422.502 where: short stacking energy: -160.284 Base-Backbone interact. energy: -1.259 local terms energy: -167.422214 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: -127.800 (S_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: 422 Temperature: 1.150000 Total energy: -710.036212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.036212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.236212 (E_RNA) where: Base-Base interactions energy: -424.034 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.681 local terms energy: -157.521837 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: -127.800 (S_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: 422 Temperature: 1.200000 Total energy: -689.081559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.081559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.881559 (E_RNA) where: Base-Base interactions energy: -390.533 where: short stacking energy: -150.044 Base-Backbone interact. energy: -1.088 local terms energy: -155.260369 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: -142.200 (S_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: 422 Temperature: 1.250000 Total energy: -624.101271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.101271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.901271 (E_RNA) where: Base-Base interactions energy: -352.191 where: short stacking energy: -131.810 Base-Backbone interact. energy: 0.931 local terms energy: -148.641276 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -529.997353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.997353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.197353 (E_RNA) where: Base-Base interactions energy: -305.174 where: short stacking energy: -117.005 Base-Backbone interact. energy: -0.475 local terms energy: -123.548745 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: -100.800 (S_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: 422 Temperature: 1.350000 Total energy: -569.286747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.286747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.286747 (E_RNA) where: Base-Base interactions energy: -321.864 where: short stacking energy: -122.603 Base-Backbone interact. energy: 1.225 local terms energy: -131.647757 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: -117.000 (S_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: 423 Temperature: 0.900000 Total energy: -801.403534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.403534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.403534 (E_RNA) where: Base-Base interactions energy: -476.039 where: short stacking energy: -179.821 Base-Backbone interact. energy: -0.866 local terms energy: -180.498489 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: -144.000 (S_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: 423 Temperature: 0.950000 Total energy: -786.278921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.278921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.078921 (E_RNA) where: Base-Base interactions energy: -460.908 where: short stacking energy: -156.232 Base-Backbone interact. energy: -1.427 local terms energy: -181.744070 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -762.248030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.248030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.848030 (E_RNA) where: Base-Base interactions energy: -450.259 where: short stacking energy: -167.903 Base-Backbone interact. energy: -1.050 local terms energy: -170.538468 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -723.953648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.953648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.353648 (E_RNA) where: Base-Base interactions energy: -420.460 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.617 local terms energy: -164.275903 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: -138.600 (S_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: 423 Temperature: 1.100000 Total energy: -703.695103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.695103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.695103 (E_RNA) where: Base-Base interactions energy: -414.582 where: short stacking energy: -163.763 Base-Backbone interact. energy: 0.312 local terms energy: -163.424776 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: -126.000 (S_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: 423 Temperature: 1.150000 Total energy: -691.872527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.872527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.872527 (E_RNA) where: Base-Base interactions energy: -401.519 where: short stacking energy: -139.570 Base-Backbone interact. energy: -1.188 local terms energy: -154.165578 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: -135.000 (S_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: 423 Temperature: 1.200000 Total energy: -676.956408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.956408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.356408 (E_RNA) where: Base-Base interactions energy: -389.026 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.243 local terms energy: -149.087524 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -614.141909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.141909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.341909 (E_RNA) where: Base-Base interactions energy: -348.320 where: short stacking energy: -131.095 Base-Backbone interact. energy: -1.137 local terms energy: -136.884741 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -567.620718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.620718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.620718 (E_RNA) where: Base-Base interactions energy: -328.012 where: short stacking energy: -119.254 Base-Backbone interact. energy: -0.609 local terms energy: -131.000520 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -21.654 Dist. restrs. and SS energy: -108.000 (S_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: 423 Temperature: 1.350000 Total energy: -582.147406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.147406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.747406 (E_RNA) where: Base-Base interactions energy: -326.815 where: short stacking energy: -124.349 Base-Backbone interact. energy: -0.030 local terms energy: -132.902146 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: -122.400 (S_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: 424 Temperature: 0.900000 Total energy: -796.647373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.647373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.647373 (E_RNA) where: Base-Base interactions energy: -465.973 where: short stacking energy: -174.366 Base-Backbone interact. energy: -1.948 local terms energy: -184.726248 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: -144.000 (S_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: 424 Temperature: 0.950000 Total energy: -775.298817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.298817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.298817 (E_RNA) where: Base-Base interactions energy: -443.306 where: short stacking energy: -159.063 Base-Backbone interact. energy: -2.228 local terms energy: -185.764792 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -735.722699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.722699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.922699 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -173.537 Base-Backbone interact. energy: -1.293 local terms energy: -171.384905 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -748.356933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.356933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.156933 (E_RNA) where: Base-Base interactions energy: -437.881 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.152 local terms energy: -168.123860 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: -142.200 (S_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: 424 Temperature: 1.100000 Total energy: -723.212197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.212197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.612197 (E_RNA) where: Base-Base interactions energy: -425.730 where: short stacking energy: -158.297 Base-Backbone interact. energy: -3.027 local terms energy: -164.854598 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: -129.600 (S_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: 424 Temperature: 1.150000 Total energy: -693.901736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.901736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.701736 (E_RNA) where: Base-Base interactions energy: -403.293 where: short stacking energy: -160.334 Base-Backbone interact. energy: 4.351 local terms energy: -161.759720 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: -133.200 (S_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: 424 Temperature: 1.200000 Total energy: -670.571426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.571426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.771426 (E_RNA) where: Base-Base interactions energy: -386.022 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.436 local terms energy: -147.313375 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -619.431917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.431917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.231917 (E_RNA) where: Base-Base interactions energy: -340.455 where: short stacking energy: -142.544 Base-Backbone interact. energy: -2.421 local terms energy: -152.356035 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: -124.200 (S_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: 424 Temperature: 1.300000 Total energy: -587.228499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.228499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.628499 (E_RNA) where: Base-Base interactions energy: -334.954 where: short stacking energy: -138.554 Base-Backbone interact. energy: -0.687 local terms energy: -130.988078 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -526.634790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.634790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.834790 (E_RNA) where: Base-Base interactions energy: -290.308 where: short stacking energy: -107.039 Base-Backbone interact. energy: -1.141 local terms energy: -116.385851 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: -118.800 (S_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: 425 Temperature: 0.900000 Total energy: -805.797441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.797441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.797441 (E_RNA) where: Base-Base interactions energy: -482.485 where: short stacking energy: -178.185 Base-Backbone interact. energy: 0.097 local terms energy: -179.409268 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: -144.000 (S_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: 425 Temperature: 0.950000 Total energy: -771.711475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.711475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.711475 (E_RNA) where: Base-Base interactions energy: -457.445 where: short stacking energy: -166.109 Base-Backbone interact. energy: -2.945 local terms energy: -167.321003 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -752.096278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.096278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.296278 (E_RNA) where: Base-Base interactions energy: -436.383 where: short stacking energy: -175.933 Base-Backbone interact. energy: -0.126 local terms energy: -178.787518 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: -136.800 (S_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: -738.488138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.488138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.288138 (E_RNA) where: Base-Base interactions energy: -436.857 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.356 local terms energy: -159.075937 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: -142.200 (S_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: 425 Temperature: 1.100000 Total energy: -713.510075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.510075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.710075 (E_RNA) where: Base-Base interactions energy: -412.760 where: short stacking energy: -170.542 Base-Backbone interact. energy: -0.393 local terms energy: -163.557337 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: -136.800 (S_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: 425 Temperature: 1.150000 Total energy: -692.020791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.020791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.620791 (E_RNA) where: Base-Base interactions energy: -390.031 where: short stacking energy: -154.626 Base-Backbone interact. energy: 0.118 local terms energy: -161.707495 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: -140.400 (S_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: 425 Temperature: 1.200000 Total energy: -675.891677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.891677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.691677 (E_RNA) where: Base-Base interactions energy: -381.203 where: short stacking energy: -146.758 Base-Backbone interact. energy: -0.897 local terms energy: -160.591937 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: -133.200 (S_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: 425 Temperature: 1.250000 Total energy: -617.664528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.664528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.464528 (E_RNA) where: Base-Base interactions energy: -334.803 where: short stacking energy: -132.097 Base-Backbone interact. energy: 0.761 local terms energy: -159.422599 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: -124.200 (S_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: 425 Temperature: 1.300000 Total energy: -585.164248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.164248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.564248 (E_RNA) where: Base-Base interactions energy: -328.101 where: short stacking energy: -123.554 Base-Backbone interact. energy: 1.445 local terms energy: -137.908728 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -530.798254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.798254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.598254 (E_RNA) where: Base-Base interactions energy: -298.346 where: short stacking energy: -117.486 Base-Backbone interact. energy: 1.591 local terms energy: -118.842717 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: -115.200 (S_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: -803.410170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.410170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.410170 (E_RNA) where: Base-Base interactions energy: -468.084 where: short stacking energy: -171.559 Base-Backbone interact. energy: -3.428 local terms energy: -187.897949 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: -144.000 (S_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: 426 Temperature: 0.950000 Total energy: -784.108207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.108207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.908207 (E_RNA) where: Base-Base interactions energy: -469.186 where: short stacking energy: -174.763 Base-Backbone interact. energy: -0.861 local terms energy: -171.861804 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: -142.200 (S_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: 426 Temperature: 1.000000 Total energy: -753.493552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.493552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.493552 (E_RNA) where: Base-Base interactions energy: -435.600 where: short stacking energy: -173.844 Base-Backbone interact. energy: 0.183 local terms energy: -174.076396 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: -144.000 (S_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: 426 Temperature: 1.050000 Total energy: -754.676258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.676258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.476258 (E_RNA) where: Base-Base interactions energy: -447.841 where: short stacking energy: -163.658 Base-Backbone interact. energy: -1.822 local terms energy: -162.813032 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: -142.200 (S_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: 426 Temperature: 1.100000 Total energy: -712.319693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.319693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.519693 (E_RNA) where: Base-Base interactions energy: -412.345 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.373 local terms energy: -162.802315 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: -136.800 (S_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: 426 Temperature: 1.150000 Total energy: -702.399640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.399640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.999640 (E_RNA) where: Base-Base interactions energy: -412.841 where: short stacking energy: -160.904 Base-Backbone interact. energy: -1.148 local terms energy: -157.010799 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -596.632236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.632236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.632236 (E_RNA) where: Base-Base interactions energy: -327.343 where: short stacking energy: -137.489 Base-Backbone interact. energy: 1.996 local terms energy: -154.285410 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -672.283778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.283778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.283778 (E_RNA) where: Base-Base interactions energy: -388.363 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.140 local terms energy: -148.780626 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: -135.000 (S_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: 426 Temperature: 1.300000 Total energy: -578.349622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.349622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.149622 (E_RNA) where: Base-Base interactions energy: -315.894 where: short stacking energy: -120.056 Base-Backbone interact. energy: 0.140 local terms energy: -138.396065 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -537.948193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.948193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.148193 (E_RNA) where: Base-Base interactions energy: -283.968 where: short stacking energy: -113.352 Base-Backbone interact. energy: 2.952 local terms energy: -147.131608 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -30.406 Dist. restrs. and SS energy: -109.800 (S_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: -797.402514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.402514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.402514 (E_RNA) where: Base-Base interactions energy: -470.522 where: short stacking energy: -173.859 Base-Backbone interact. energy: 3.989 local terms energy: -186.869675 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -756.805078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.805078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.405078 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -180.351 Base-Backbone interact. energy: -1.304 local terms energy: -179.871158 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: -140.400 (S_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: 427 Temperature: 1.000000 Total energy: -779.482024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.482024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.282024 (E_RNA) where: Base-Base interactions energy: -464.366 where: short stacking energy: -171.259 Base-Backbone interact. energy: -1.689 local terms energy: -171.226598 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -758.940023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.940023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.740023 (E_RNA) where: Base-Base interactions energy: -448.480 where: short stacking energy: -163.323 Base-Backbone interact. energy: 0.138 local terms energy: -168.397679 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: -142.200 (S_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: 427 Temperature: 1.100000 Total energy: -704.385119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.385119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.985119 (E_RNA) where: Base-Base interactions energy: -399.906 where: short stacking energy: -154.847 Base-Backbone interact. energy: -0.609 local terms energy: -163.470398 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: -140.400 (S_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: 427 Temperature: 1.150000 Total energy: -703.628298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.628298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.828298 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -158.430 Base-Backbone interact. energy: 0.430 local terms energy: -148.029790 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -629.013460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.013460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.413460 (E_RNA) where: Base-Base interactions energy: -354.882 where: short stacking energy: -136.416 Base-Backbone interact. energy: -1.007 local terms energy: -152.524862 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -672.573568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.573568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.173568 (E_RNA) where: Base-Base interactions energy: -393.799 where: short stacking energy: -145.078 Base-Backbone interact. energy: 1.207 local terms energy: -148.581481 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: -131.400 (S_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: 427 Temperature: 1.300000 Total energy: -589.600787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.600787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.400787 (E_RNA) where: Base-Base interactions energy: -331.716 where: short stacking energy: -123.803 Base-Backbone interact. energy: -0.609 local terms energy: -133.076171 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -524.104577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.104577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.104577 (E_RNA) where: Base-Base interactions energy: -304.347 where: short stacking energy: -122.592 Base-Backbone interact. energy: 7.941 local terms energy: -119.698940 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -777.329121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.329121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.929121 (E_RNA) where: Base-Base interactions energy: -446.893 where: short stacking energy: -183.359 Base-Backbone interact. energy: 2.411 local terms energy: -192.447822 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: -140.400 (S_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: -785.476225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.476225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.076225 (E_RNA) where: Base-Base interactions energy: -464.632 where: short stacking energy: -181.015 Base-Backbone interact. energy: -0.597 local terms energy: -179.846589 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -778.962540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.962540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.562540 (E_RNA) where: Base-Base interactions energy: -455.971 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.228 local terms energy: -182.363426 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: -140.400 (S_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: 428 Temperature: 1.050000 Total energy: -745.184034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.184034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.184034 (E_RNA) where: Base-Base interactions energy: -432.455 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.840 local terms energy: -167.888707 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: -144.000 (S_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: 428 Temperature: 1.100000 Total energy: -727.007807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.007807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.607807 (E_RNA) where: Base-Base interactions energy: -433.327 where: short stacking energy: -156.595 Base-Backbone interact. energy: -1.504 local terms energy: -160.776547 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: -131.400 (S_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: 428 Temperature: 1.150000 Total energy: -700.815280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.815280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.615280 (E_RNA) where: Base-Base interactions energy: -421.946 where: short stacking energy: -173.716 Base-Backbone interact. energy: -0.427 local terms energy: -145.242491 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: -133.200 (S_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: 428 Temperature: 1.200000 Total energy: -686.674148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.674148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.874148 (E_RNA) where: Base-Base interactions energy: -399.048 where: short stacking energy: -154.630 Base-Backbone interact. energy: 1.000 local terms energy: -151.826422 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: -136.800 (S_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: 428 Temperature: 1.250000 Total energy: -619.683872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.683872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.083872 (E_RNA) where: Base-Base interactions energy: -360.583 where: short stacking energy: -143.016 Base-Backbone interact. energy: -1.161 local terms energy: -137.339339 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: -120.600 (S_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: 428 Temperature: 1.300000 Total energy: -647.441152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.441152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.641152 (E_RNA) where: Base-Base interactions energy: -375.815 where: short stacking energy: -153.305 Base-Backbone interact. energy: -0.216 local terms energy: -143.610179 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -494.106223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.106223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.706223 (E_RNA) where: Base-Base interactions energy: -275.623 where: short stacking energy: -107.228 Base-Backbone interact. energy: 3.231 local terms energy: -117.314601 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -7.925 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -770.541070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.541070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.541070 (E_RNA) where: Base-Base interactions energy: -437.784 where: short stacking energy: -174.484 Base-Backbone interact. energy: -0.950 local terms energy: -187.806551 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -791.325007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.325007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.325007 (E_RNA) where: Base-Base interactions energy: -464.179 where: short stacking energy: -165.343 Base-Backbone interact. energy: -1.118 local terms energy: -182.027487 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: -144.000 (S_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: 429 Temperature: 1.000000 Total energy: -771.509361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.509361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.509361 (E_RNA) where: Base-Base interactions energy: -457.862 where: short stacking energy: -177.154 Base-Backbone interact. energy: -0.834 local terms energy: -168.813306 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -741.542376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.542376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.742376 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -163.609 Base-Backbone interact. energy: 1.914 local terms energy: -175.841767 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -736.931802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.931802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.931802 (E_RNA) where: Base-Base interactions energy: -409.951 where: short stacking energy: -152.221 Base-Backbone interact. energy: -1.132 local terms energy: -181.848701 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: -144.000 (S_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: 429 Temperature: 1.150000 Total energy: -698.575019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.575019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.375019 (E_RNA) where: Base-Base interactions energy: -403.225 where: short stacking energy: -148.210 Base-Backbone interact. energy: 0.696 local terms energy: -153.845266 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -29.074 Dist. restrs. and SS energy: -142.200 (S_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: 429 Temperature: 1.200000 Total energy: -676.362719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.362719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.962719 (E_RNA) where: Base-Base interactions energy: -390.675 where: short stacking energy: -140.199 Base-Backbone interact. energy: -0.961 local terms energy: -144.326336 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: -140.400 (S_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: 429 Temperature: 1.250000 Total energy: -648.577947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.577947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.777947 (E_RNA) where: Base-Base interactions energy: -371.049 where: short stacking energy: -141.566 Base-Backbone interact. energy: -0.548 local terms energy: -149.181039 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: -127.800 (S_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: 429 Temperature: 1.300000 Total energy: -602.219359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.219359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.619359 (E_RNA) where: Base-Base interactions energy: -337.651 where: short stacking energy: -135.957 Base-Backbone interact. energy: -0.671 local terms energy: -143.296622 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -502.535171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.535171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.935171 (E_RNA) where: Base-Base interactions energy: -269.432 where: short stacking energy: -108.509 Base-Backbone interact. energy: -1.604 local terms energy: -128.898704 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -807.652897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.652897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.652897 (E_RNA) where: Base-Base interactions energy: -476.205 where: short stacking energy: -177.574 Base-Backbone interact. energy: -1.295 local terms energy: -186.153469 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -762.791100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.791100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.391100 (E_RNA) where: Base-Base interactions energy: -432.601 where: short stacking energy: -177.802 Base-Backbone interact. energy: -1.829 local terms energy: -187.961115 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: -140.400 (S_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: 430 Temperature: 1.000000 Total energy: -782.249021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.249021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.249021 (E_RNA) where: Base-Base interactions energy: -459.318 where: short stacking energy: -171.943 Base-Backbone interact. energy: -0.844 local terms energy: -178.087220 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: -144.000 (S_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: 430 Temperature: 1.050000 Total energy: -737.113331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.113331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.913331 (E_RNA) where: Base-Base interactions energy: -447.709 where: short stacking energy: -164.761 Base-Backbone interact. energy: -1.773 local terms energy: -154.431232 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -724.174578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.174578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.974578 (E_RNA) where: Base-Base interactions energy: -432.429 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.445 local terms energy: -149.100562 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: -142.200 (S_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: 430 Temperature: 1.150000 Total energy: -715.019093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.019093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.219093 (E_RNA) where: Base-Base interactions energy: -403.764 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.684 local terms energy: -173.770663 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: -136.800 (S_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: 430 Temperature: 1.200000 Total energy: -636.534769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.534769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.334769 (E_RNA) where: Base-Base interactions energy: -362.122 where: short stacking energy: -147.220 Base-Backbone interact. energy: 0.657 local terms energy: -150.869334 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: -124.200 (S_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: 430 Temperature: 1.250000 Total energy: -689.953687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.953687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.153687 (E_RNA) where: Base-Base interactions energy: -393.391 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.149 local terms energy: -159.613993 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -552.217821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.217821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.017821 (E_RNA) where: Base-Base interactions energy: -307.612 where: short stacking energy: -131.094 Base-Backbone interact. energy: 1.675 local terms energy: -140.081024 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: -106.200 (S_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: 430 Temperature: 1.350000 Total energy: -580.574732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.574732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.974732 (E_RNA) where: Base-Base interactions energy: -328.651 where: short stacking energy: -133.347 Base-Backbone interact. energy: -1.184 local terms energy: -130.139252 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -798.606735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.606735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.206735 (E_RNA) where: Base-Base interactions energy: -469.714 where: short stacking energy: -166.610 Base-Backbone interact. energy: -1.376 local terms energy: -187.116266 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: -140.400 (S_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: 431 Temperature: 0.950000 Total energy: -790.500585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.500585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.500585 (E_RNA) where: Base-Base interactions energy: -476.875 where: short stacking energy: -185.199 Base-Backbone interact. energy: -0.403 local terms energy: -169.221843 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: -144.000 (S_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: 431 Temperature: 1.000000 Total energy: -749.208582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.208582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.808582 (E_RNA) where: Base-Base interactions energy: -432.857 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.505 local terms energy: -175.447062 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: -140.400 (S_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: 431 Temperature: 1.050000 Total energy: -741.730022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.730022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.530022 (E_RNA) where: Base-Base interactions energy: -424.397 where: short stacking energy: -169.621 Base-Backbone interact. energy: -0.682 local terms energy: -174.451231 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: -142.200 (S_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: 431 Temperature: 1.100000 Total energy: -719.588616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.588616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.588616 (E_RNA) where: Base-Base interactions energy: -417.815 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.327 local terms energy: -166.447462 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: -135.000 (S_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: 431 Temperature: 1.150000 Total energy: -707.675287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.675287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.675287 (E_RNA) where: Base-Base interactions energy: -423.070 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.937 local terms energy: -148.668298 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: -135.000 (S_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: 431 Temperature: 1.200000 Total energy: -601.776143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.776143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.576143 (E_RNA) where: Base-Base interactions energy: -328.166 where: short stacking energy: -128.342 Base-Backbone interact. energy: -2.559 local terms energy: -146.850194 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -671.261039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.261039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.261039 (E_RNA) where: Base-Base interactions energy: -395.182 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.276 local terms energy: -140.803465 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -537.049333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.049333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.249333 (E_RNA) where: Base-Base interactions energy: -310.827 where: short stacking energy: -137.831 Base-Backbone interact. energy: 1.213 local terms energy: -126.635581 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: -100.800 (S_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: 431 Temperature: 1.350000 Total energy: -570.961330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.961330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.361330 (E_RNA) where: Base-Base interactions energy: -329.929 where: short stacking energy: -129.619 Base-Backbone interact. energy: 7.053 local terms energy: -136.485379 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -791.541110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.541110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.341110 (E_RNA) where: Base-Base interactions energy: -468.158 where: short stacking energy: -176.226 Base-Backbone interact. energy: -1.914 local terms energy: -179.269194 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: -142.200 (S_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: -791.706042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.706042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.706042 (E_RNA) where: Base-Base interactions energy: -465.242 where: short stacking energy: -173.209 Base-Backbone interact. energy: -3.241 local terms energy: -179.222769 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: -144.000 (S_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: 432 Temperature: 1.000000 Total energy: -754.612918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.612918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.612918 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.787 local terms energy: -181.551806 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -739.114108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.114108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.114108 (E_RNA) where: Base-Base interactions energy: -425.559 where: short stacking energy: -161.009 Base-Backbone interact. energy: 1.133 local terms energy: -170.688667 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: -144.000 (S_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: 432 Temperature: 1.100000 Total energy: -700.588881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.588881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.388881 (E_RNA) where: Base-Base interactions energy: -401.668 where: short stacking energy: -156.026 Base-Backbone interact. energy: 0.697 local terms energy: -166.418035 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: -133.200 (S_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: 432 Temperature: 1.150000 Total energy: -709.526481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.526481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.526481 (E_RNA) where: Base-Base interactions energy: -409.146 where: short stacking energy: -147.230 Base-Backbone interact. energy: 1.184 local terms energy: -166.563736 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: -135.000 (S_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: 432 Temperature: 1.200000 Total energy: -707.318051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.318051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.918051 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -145.560 Base-Backbone interact. energy: -1.132 local terms energy: -149.915813 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: -140.400 (S_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: 432 Temperature: 1.250000 Total energy: -614.905240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.905240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.305240 (E_RNA) where: Base-Base interactions energy: -343.438 where: short stacking energy: -131.158 Base-Backbone interact. energy: -0.636 local terms energy: -150.231508 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: -120.600 (S_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: 432 Temperature: 1.300000 Total energy: -581.814710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.814710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.814710 (E_RNA) where: Base-Base interactions energy: -321.042 where: short stacking energy: -119.195 Base-Backbone interact. energy: -0.550 local terms energy: -134.223070 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -550.772658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.772658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.572658 (E_RNA) where: Base-Base interactions energy: -292.794 where: short stacking energy: -111.043 Base-Backbone interact. energy: -0.672 local terms energy: -151.106638 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -803.909840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.909840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.309840 (E_RNA) where: Base-Base interactions energy: -482.641 where: short stacking energy: -174.713 Base-Backbone interact. energy: -1.077 local terms energy: -181.591463 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: -138.600 (S_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: 433 Temperature: 0.950000 Total energy: -796.846107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.846107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.646107 (E_RNA) where: Base-Base interactions energy: -467.710 where: short stacking energy: -179.826 Base-Backbone interact. energy: -2.792 local terms energy: -184.144488 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: -142.200 (S_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: 433 Temperature: 1.000000 Total energy: -750.531591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.531591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.131591 (E_RNA) where: Base-Base interactions energy: -420.812 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.969 local terms energy: -188.351189 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -759.588719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.588719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.388719 (E_RNA) where: Base-Base interactions energy: -433.769 where: short stacking energy: -176.191 Base-Backbone interact. energy: -1.133 local terms energy: -182.486309 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: -142.200 (S_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: 433 Temperature: 1.100000 Total energy: -708.985216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.985216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.185216 (E_RNA) where: Base-Base interactions energy: -402.383 where: short stacking energy: -154.324 Base-Backbone interact. energy: 2.821 local terms energy: -172.623088 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: -136.800 (S_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: 433 Temperature: 1.150000 Total energy: -687.635678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.635678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.435678 (E_RNA) where: Base-Base interactions energy: -406.986 where: short stacking energy: -147.893 Base-Backbone interact. energy: -1.986 local terms energy: -136.462807 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: -142.200 (S_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: 433 Temperature: 1.200000 Total energy: -677.697551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.697551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.497551 (E_RNA) where: Base-Base interactions energy: -396.439 where: short stacking energy: -152.937 Base-Backbone interact. energy: -0.571 local terms energy: -138.487021 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: -142.200 (S_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: 433 Temperature: 1.250000 Total energy: -593.348162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.348162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.348162 (E_RNA) where: Base-Base interactions energy: -327.619 where: short stacking energy: -125.195 Base-Backbone interact. energy: -1.695 local terms energy: -147.033910 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: -117.000 (S_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: 433 Temperature: 1.300000 Total energy: -569.222884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.222884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.422884 (E_RNA) where: Base-Base interactions energy: -323.190 where: short stacking energy: -114.219 Base-Backbone interact. energy: -2.191 local terms energy: -125.041831 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -22.183 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -532.172626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.172626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.572626 (E_RNA) where: Base-Base interactions energy: -308.730 where: short stacking energy: -128.194 Base-Backbone interact. energy: -0.584 local terms energy: -120.258482 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: -102.600 (S_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: 434 Temperature: 0.900000 Total energy: -799.321724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.321724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.121724 (E_RNA) where: Base-Base interactions energy: -473.762 where: short stacking energy: -177.358 Base-Backbone interact. energy: 0.519 local terms energy: -183.879193 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -787.962427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.962427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.762427 (E_RNA) where: Base-Base interactions energy: -473.597 where: short stacking energy: -180.977 Base-Backbone interact. energy: 0.116 local terms energy: -172.281435 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: -142.200 (S_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: 434 Temperature: 1.000000 Total energy: -753.348786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.348786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.948786 (E_RNA) where: Base-Base interactions energy: -447.924 where: short stacking energy: -163.197 Base-Backbone interact. energy: 0.812 local terms energy: -165.836909 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -744.191805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.191805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.191805 (E_RNA) where: Base-Base interactions energy: -434.373 where: short stacking energy: -164.521 Base-Backbone interact. energy: -1.900 local terms energy: -163.918558 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -699.626422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.626422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.426422 (E_RNA) where: Base-Base interactions energy: -416.497 where: short stacking energy: -164.031 Base-Backbone interact. energy: -1.155 local terms energy: -148.774653 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: -133.200 (S_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: 434 Temperature: 1.150000 Total energy: -708.247561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.247561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.847561 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -161.476 Base-Backbone interact. energy: -1.072 local terms energy: -167.903225 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: -131.400 (S_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: 434 Temperature: 1.200000 Total energy: -679.537286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.537286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.537286 (E_RNA) where: Base-Base interactions energy: -384.773 where: short stacking energy: -152.339 Base-Backbone interact. energy: 1.891 local terms energy: -161.655778 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: -135.000 (S_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: 434 Temperature: 1.250000 Total energy: -595.095529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.095529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.695529 (E_RNA) where: Base-Base interactions energy: -320.154 where: short stacking energy: -125.076 Base-Backbone interact. energy: -0.782 local terms energy: -151.759136 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: -122.400 (S_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: 434 Temperature: 1.300000 Total energy: -626.728969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.728969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.728969 (E_RNA) where: Base-Base interactions energy: -356.295 where: short stacking energy: -136.417 Base-Backbone interact. energy: 0.370 local terms energy: -144.803991 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -524.210231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.210231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.010231 (E_RNA) where: Base-Base interactions energy: -296.789 where: short stacking energy: -103.553 Base-Backbone interact. energy: -0.029 local terms energy: -121.192420 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: -106.200 (S_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: 435 Temperature: 0.900000 Total energy: -803.457770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.457770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.457770 (E_RNA) where: Base-Base interactions energy: -485.404 where: short stacking energy: -185.804 Base-Backbone interact. energy: -0.785 local terms energy: -173.268029 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -772.502730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.502730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.302730 (E_RNA) where: Base-Base interactions energy: -456.636 where: short stacking energy: -173.437 Base-Backbone interact. energy: -1.310 local terms energy: -172.357630 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: -142.200 (S_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: -767.098085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.098085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.098085 (E_RNA) where: Base-Base interactions energy: -459.220 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.728 local terms energy: -163.150592 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -729.887473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.887473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.887473 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.378 local terms energy: -169.887072 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -712.085547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.085547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.085547 (E_RNA) where: Base-Base interactions energy: -415.391 where: short stacking energy: -147.497 Base-Backbone interact. energy: -0.409 local terms energy: -161.285576 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: -135.000 (S_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: 435 Temperature: 1.150000 Total energy: -688.417901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.417901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.417901 (E_RNA) where: Base-Base interactions energy: -398.972 where: short stacking energy: -146.312 Base-Backbone interact. energy: -1.060 local terms energy: -153.385313 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: -135.000 (S_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: 435 Temperature: 1.200000 Total energy: -693.382303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.382303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.182303 (E_RNA) where: Base-Base interactions energy: -411.048 where: short stacking energy: -144.825 Base-Backbone interact. energy: 2.335 local terms energy: -151.469801 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: -133.200 (S_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: 435 Temperature: 1.250000 Total energy: -608.712719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.712719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.512719 (E_RNA) where: Base-Base interactions energy: -328.499 where: short stacking energy: -133.853 Base-Backbone interact. energy: -0.984 local terms energy: -155.029793 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: -124.200 (S_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: 435 Temperature: 1.300000 Total energy: -576.983093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.983093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.783093 (E_RNA) where: Base-Base interactions energy: -319.127 where: short stacking energy: -115.196 Base-Backbone interact. energy: -0.110 local terms energy: -133.546029 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -515.673454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.673454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.073454 (E_RNA) where: Base-Base interactions energy: -301.518 where: short stacking energy: -117.068 Base-Backbone interact. energy: -2.087 local terms energy: -109.467607 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: -102.600 (S_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: -795.154329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.154329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.754329 (E_RNA) where: Base-Base interactions energy: -473.100 where: short stacking energy: -190.416 Base-Backbone interact. energy: -0.729 local terms energy: -180.925574 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -748.691669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.691669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.291669 (E_RNA) where: Base-Base interactions energy: -429.646 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.655 local terms energy: -177.990577 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: -140.400 (S_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: -773.399791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.399791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.399791 (E_RNA) where: Base-Base interactions energy: -456.230 where: short stacking energy: -172.704 Base-Backbone interact. energy: -1.211 local terms energy: -171.959396 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -712.237831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.237831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.437831 (E_RNA) where: Base-Base interactions energy: -402.217 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.517 local terms energy: -172.704050 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -716.760317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.760317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.760317 (E_RNA) where: Base-Base interactions energy: -416.423 where: short stacking energy: -170.572 Base-Backbone interact. energy: -2.154 local terms energy: -163.183400 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: -135.000 (S_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: 436 Temperature: 1.150000 Total energy: -696.923887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.923887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.523887 (E_RNA) where: Base-Base interactions energy: -397.039 where: short stacking energy: -134.323 Base-Backbone interact. energy: 1.505 local terms energy: -160.990060 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: -140.400 (S_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: -690.011064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.011064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.811064 (E_RNA) where: Base-Base interactions energy: -394.809 where: short stacking energy: -147.919 Base-Backbone interact. energy: 1.181 local terms energy: -163.183144 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: -133.200 (S_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: 436 Temperature: 1.250000 Total energy: -586.351559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.351559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.351559 (E_RNA) where: Base-Base interactions energy: -311.892 where: short stacking energy: -129.544 Base-Backbone interact. energy: 1.813 local terms energy: -159.272146 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: -117.000 (S_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: 436 Temperature: 1.300000 Total energy: -620.853677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.853677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.453677 (E_RNA) where: Base-Base interactions energy: -364.949 where: short stacking energy: -149.413 Base-Backbone interact. energy: 0.747 local terms energy: -134.252008 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. 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: -530.653895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.653895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.653895 (E_RNA) where: Base-Base interactions energy: -290.469 where: short stacking energy: -112.685 Base-Backbone interact. energy: -1.376 local terms energy: -139.808730 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: -99.000 (S_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: -794.989626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.989626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.789626 (E_RNA) where: Base-Base interactions energy: -462.428 where: short stacking energy: -181.987 Base-Backbone interact. energy: 3.383 local terms energy: -193.745163 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -787.966144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.966144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.566144 (E_RNA) where: Base-Base interactions energy: -469.835 where: short stacking energy: -177.629 Base-Backbone interact. energy: -1.267 local terms energy: -176.463916 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -748.846506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.846506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.646506 (E_RNA) where: Base-Base interactions energy: -437.403 where: short stacking energy: -164.312 Base-Backbone interact. energy: -1.286 local terms energy: -167.957152 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -724.980247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.980247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.380247 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -156.785 Base-Backbone interact. energy: -2.257 local terms energy: -165.173049 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -701.404131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.404131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.804131 (E_RNA) where: Base-Base interactions energy: -393.603 where: short stacking energy: -158.382 Base-Backbone interact. energy: 2.763 local terms energy: -171.963636 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: -138.600 (S_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: 437 Temperature: 1.150000 Total energy: -698.394098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.394098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.594098 (E_RNA) where: Base-Base interactions energy: -397.044 where: short stacking energy: -136.960 Base-Backbone interact. energy: -1.707 local terms energy: -162.842664 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: -136.800 (S_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: -676.082981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.082981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.082981 (E_RNA) where: Base-Base interactions energy: -397.780 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.413 local terms energy: -142.889340 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: -135.000 (S_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: 437 Temperature: 1.250000 Total energy: -625.981171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.981171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.181171 (E_RNA) where: Base-Base interactions energy: -342.121 where: short stacking energy: -127.204 Base-Backbone interact. energy: 5.969 local terms energy: -162.029266 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -611.426539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.426539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.626539 (E_RNA) where: Base-Base interactions energy: -339.425 where: short stacking energy: -130.173 Base-Backbone interact. energy: -1.574 local terms energy: -142.626813 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -505.349355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.349355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.149355 (E_RNA) where: Base-Base interactions energy: -271.292 where: short stacking energy: -104.496 Base-Backbone interact. energy: -1.785 local terms energy: -135.071891 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: -97.200 (S_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: 438 Temperature: 0.900000 Total energy: -790.457091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.457091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.257091 (E_RNA) where: Base-Base interactions energy: -469.588 where: short stacking energy: -176.482 Base-Backbone interact. energy: -1.947 local terms energy: -176.721812 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -791.521846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.521846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.521846 (E_RNA) where: Base-Base interactions energy: -466.536 where: short stacking energy: -172.683 Base-Backbone interact. energy: 1.038 local terms energy: -182.023522 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -759.100686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.100686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.100686 (E_RNA) where: Base-Base interactions energy: -435.520 where: short stacking energy: -160.463 Base-Backbone interact. energy: 0.945 local terms energy: -180.525296 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -714.683248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.683248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.883248 (E_RNA) where: Base-Base interactions energy: -395.162 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.940 local terms energy: -181.780896 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -706.632749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.632749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.232749 (E_RNA) where: Base-Base interactions energy: -409.489 where: short stacking energy: -164.133 Base-Backbone interact. energy: 0.730 local terms energy: -157.473845 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: -140.400 (S_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: 438 Temperature: 1.150000 Total energy: -686.196210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.196210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.396210 (E_RNA) where: Base-Base interactions energy: -378.604 where: short stacking energy: -148.000 Base-Backbone interact. energy: 2.678 local terms energy: -173.470003 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: -136.800 (S_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: 438 Temperature: 1.200000 Total energy: -631.754215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.754215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.554216 (E_RNA) where: Base-Base interactions energy: -356.244 where: short stacking energy: -150.073 Base-Backbone interact. energy: -0.721 local terms energy: -150.589075 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -667.493332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.493332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.693332 (E_RNA) where: Base-Base interactions energy: -404.744 where: short stacking energy: -146.109 Base-Backbone interact. energy: 1.576 local terms energy: -136.524682 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: -127.800 (S_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: 438 Temperature: 1.300000 Total energy: -590.791491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.791491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.191491 (E_RNA) where: Base-Base interactions energy: -320.700 where: short stacking energy: -121.647 Base-Backbone interact. energy: -0.858 local terms energy: -148.633149 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -509.176224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.176224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.776224 (E_RNA) where: Base-Base interactions energy: -289.772 where: short stacking energy: -115.758 Base-Backbone interact. energy: 1.493 local terms energy: -125.497309 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: -95.400 (S_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: 439 Temperature: 0.900000 Total energy: -797.560510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.560510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.360510 (E_RNA) where: Base-Base interactions energy: -467.008 where: short stacking energy: -185.386 Base-Backbone interact. energy: -0.411 local terms energy: -187.941875 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: -142.200 (S_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: 439 Temperature: 0.950000 Total energy: -774.089349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.089349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.089349 (E_RNA) where: Base-Base interactions energy: -443.652 where: short stacking energy: -163.350 Base-Backbone interact. energy: -1.585 local terms energy: -184.852346 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: -144.000 (S_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: 439 Temperature: 1.000000 Total energy: -761.483035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.483035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.483035 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -171.880 Base-Backbone interact. energy: 0.210 local terms energy: -179.726569 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -740.411685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.411685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.211685 (E_RNA) where: Base-Base interactions energy: -429.864 where: short stacking energy: -174.814 Base-Backbone interact. energy: -0.692 local terms energy: -167.655078 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -703.322153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.322153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.722153 (E_RNA) where: Base-Base interactions energy: -393.681 where: short stacking energy: -154.953 Base-Backbone interact. energy: -1.477 local terms energy: -169.563719 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: -138.600 (S_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: 439 Temperature: 1.150000 Total energy: -654.946333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.946333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.346333 (E_RNA) where: Base-Base interactions energy: -375.994 where: short stacking energy: -148.077 Base-Backbone interact. energy: 0.077 local terms energy: -149.429538 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: -129.600 (S_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: -673.480287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.480287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.480287 (E_RNA) where: Base-Base interactions energy: -384.420 where: short stacking energy: -148.954 Base-Backbone interact. energy: -0.906 local terms energy: -153.154326 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -655.763504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.763504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.563504 (E_RNA) where: Base-Base interactions energy: -369.735 where: short stacking energy: -137.388 Base-Backbone interact. energy: 2.395 local terms energy: -155.224253 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: -133.200 (S_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: 439 Temperature: 1.300000 Total energy: -590.501205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.501205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.901205 (E_RNA) where: Base-Base interactions energy: -321.633 where: short stacking energy: -122.274 Base-Backbone interact. energy: -0.382 local terms energy: -147.886482 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -477.433963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.433963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.233964 (E_RNA) where: Base-Base interactions energy: -249.067 where: short stacking energy: -93.065 Base-Backbone interact. energy: -1.248 local terms energy: -129.919161 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: -97.200 (S_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: -811.216723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.216723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.016723 (E_RNA) where: Base-Base interactions energy: -482.175 where: short stacking energy: -183.361 Base-Backbone interact. energy: 1.420 local terms energy: -188.262036 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: -142.200 (S_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: 440 Temperature: 0.950000 Total energy: -762.486293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.486293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.286293 (E_RNA) where: Base-Base interactions energy: -439.796 where: short stacking energy: -164.786 Base-Backbone interact. energy: -2.979 local terms energy: -177.511393 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: -142.200 (S_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: 440 Temperature: 1.000000 Total energy: -767.800123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.800123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.800123 (E_RNA) where: Base-Base interactions energy: -456.302 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.944 local terms energy: -166.553673 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -766.647987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.647987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.447987 (E_RNA) where: Base-Base interactions energy: -452.374 where: short stacking energy: -185.804 Base-Backbone interact. energy: -0.855 local terms energy: -171.219397 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -720.712284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.712284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.512284 (E_RNA) where: Base-Base interactions energy: -401.364 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.485 local terms energy: -176.662931 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: -142.200 (S_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: 440 Temperature: 1.150000 Total energy: -658.345327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.345327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.345327 (E_RNA) where: Base-Base interactions energy: -371.874 where: short stacking energy: -152.681 Base-Backbone interact. energy: -0.489 local terms energy: -159.982250 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: -126.000 (S_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: 440 Temperature: 1.200000 Total energy: -665.804914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.804914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.604914 (E_RNA) where: Base-Base interactions energy: -376.342 where: short stacking energy: -130.306 Base-Backbone interact. energy: -1.042 local terms energy: -155.220849 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: -133.200 (S_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: -655.686771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.686771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.286771 (E_RNA) where: Base-Base interactions energy: -370.051 where: short stacking energy: -144.476 Base-Backbone interact. energy: -0.507 local terms energy: -153.729016 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -32.837 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -601.132901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.132901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.932901 (E_RNA) where: Base-Base interactions energy: -331.096 where: short stacking energy: -129.241 Base-Backbone interact. energy: -1.127 local terms energy: -144.710092 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -493.124356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.124356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.124356 (E_RNA) where: Base-Base interactions energy: -268.527 where: short stacking energy: -105.131 Base-Backbone interact. energy: -1.240 local terms energy: -133.357106 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: -90.000 (S_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: -798.917132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.917132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.717132 (E_RNA) where: Base-Base interactions energy: -474.298 where: short stacking energy: -179.167 Base-Backbone interact. energy: -0.728 local terms energy: -181.690868 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -780.760597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.760597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.760597 (E_RNA) where: Base-Base interactions energy: -447.687 where: short stacking energy: -172.563 Base-Backbone interact. energy: -1.083 local terms energy: -187.991116 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -755.187940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.187940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.387940 (E_RNA) where: Base-Base interactions energy: -443.453 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.971 local terms energy: -173.964196 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -750.006095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.006095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.206095 (E_RNA) where: Base-Base interactions energy: -432.712 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.781 local terms energy: -179.713603 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -718.703788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.703788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.703788 (E_RNA) where: Base-Base interactions energy: -413.672 where: short stacking energy: -175.288 Base-Backbone interact. energy: -0.406 local terms energy: -169.626434 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: -135.000 (S_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: 441 Temperature: 1.150000 Total energy: -650.527478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.527478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.127478 (E_RNA) where: Base-Base interactions energy: -366.284 where: short stacking energy: -153.834 Base-Backbone interact. energy: -1.073 local terms energy: -160.770616 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: -122.400 (S_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: 441 Temperature: 1.200000 Total energy: -665.414954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.414954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.214954 (E_RNA) where: Base-Base interactions energy: -371.863 where: short stacking energy: -136.720 Base-Backbone interact. energy: -2.176 local terms energy: -158.176026 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: -133.200 (S_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: -673.758099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.758099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.958099 (E_RNA) where: Base-Base interactions energy: -383.738 where: short stacking energy: -139.769 Base-Backbone interact. energy: -0.668 local terms energy: -152.552402 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -599.700558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.700558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.900558 (E_RNA) where: Base-Base interactions energy: -331.461 where: short stacking energy: -134.263 Base-Backbone interact. energy: 0.813 local terms energy: -150.252859 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -530.664410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.664410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.264410 (E_RNA) where: Base-Base interactions energy: -291.613 where: short stacking energy: -109.581 Base-Backbone interact. energy: -1.034 local terms energy: -133.617585 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: -104.400 (S_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: 442 Temperature: 0.900000 Total energy: -803.529104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.529104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.129104 (E_RNA) where: Base-Base interactions energy: -479.021 where: short stacking energy: -182.056 Base-Backbone interact. energy: -2.422 local terms energy: -181.686110 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -773.869326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.869326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.869326 (E_RNA) where: Base-Base interactions energy: -443.379 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.837 local terms energy: -185.652877 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: -144.000 (S_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: 442 Temperature: 1.000000 Total energy: -738.287855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.287855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.087855 (E_RNA) where: Base-Base interactions energy: -420.169 where: short stacking energy: -171.746 Base-Backbone interact. energy: 0.215 local terms energy: -176.134525 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -743.845666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.845666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.445666 (E_RNA) where: Base-Base interactions energy: -437.621 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.472 local terms energy: -165.352324 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -698.586742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.586742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.186742 (E_RNA) where: Base-Base interactions energy: -402.627 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.890 local terms energy: -154.669814 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: -140.400 (S_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: 442 Temperature: 1.150000 Total energy: -620.800066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.800066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.800066 (E_RNA) where: Base-Base interactions energy: -352.422 where: short stacking energy: -135.532 Base-Backbone interact. energy: 0.749 local terms energy: -143.126986 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: -126.000 (S_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: 442 Temperature: 1.200000 Total energy: -693.100017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.100017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.100017 (E_RNA) where: Base-Base interactions energy: -393.496 where: short stacking energy: -148.095 Base-Backbone interact. energy: -0.526 local terms energy: -164.078728 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -689.722426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.722426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.922426 (E_RNA) where: Base-Base interactions energy: -387.463 where: short stacking energy: -147.656 Base-Backbone interact. energy: -0.813 local terms energy: -164.646357 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -593.902767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.902767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.902767 (E_RNA) where: Base-Base interactions energy: -330.476 where: short stacking energy: -116.336 Base-Backbone interact. energy: 0.728 local terms energy: -138.155342 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -513.451546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.451546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.651546 (E_RNA) where: Base-Base interactions energy: -286.376 where: short stacking energy: -106.026 Base-Backbone interact. energy: 1.103 local terms energy: -127.378560 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -17.032 Dist. restrs. and SS energy: -100.800 (S_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: 443 Temperature: 0.900000 Total energy: -807.114338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.114338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.114338 (E_RNA) where: Base-Base interactions energy: -478.613 where: short stacking energy: -182.262 Base-Backbone interact. energy: -1.760 local terms energy: -182.741741 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -775.411208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.411208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.411208 (E_RNA) where: Base-Base interactions energy: -460.327 where: short stacking energy: -164.730 Base-Backbone interact. energy: -1.123 local terms energy: -169.961396 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: -144.000 (S_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: 443 Temperature: 1.000000 Total energy: -746.397933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.397933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.997933 (E_RNA) where: Base-Base interactions energy: -438.767 where: short stacking energy: -160.551 Base-Backbone interact. energy: -1.008 local terms energy: -166.223338 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -711.940060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.940060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.940060 (E_RNA) where: Base-Base interactions energy: -406.887 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.692 local terms energy: -160.361138 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -735.177121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.177121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.777121 (E_RNA) where: Base-Base interactions energy: -429.059 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.931 local terms energy: -164.787071 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: -140.400 (S_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: 443 Temperature: 1.150000 Total energy: -685.557604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.557604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.757604 (E_RNA) where: Base-Base interactions energy: -386.284 where: short stacking energy: -145.038 Base-Backbone interact. energy: -0.555 local terms energy: -161.918669 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: -136.800 (S_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: 443 Temperature: 1.200000 Total energy: -646.570954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.570954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.570954 (E_RNA) where: Base-Base interactions energy: -368.743 where: short stacking energy: -153.786 Base-Backbone interact. energy: 1.934 local terms energy: -162.762620 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. 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: -650.199823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.199823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.399823 (E_RNA) where: Base-Base interactions energy: -367.106 where: short stacking energy: -129.008 Base-Backbone interact. energy: -0.997 local terms energy: -145.296467 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -584.480238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.480238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.880238 (E_RNA) where: Base-Base interactions energy: -317.095 where: short stacking energy: -116.168 Base-Backbone interact. energy: -2.354 local terms energy: -144.430930 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -513.972184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.972184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.972184 (E_RNA) where: Base-Base interactions energy: -285.681 where: short stacking energy: -108.835 Base-Backbone interact. energy: 0.315 local terms energy: -129.606756 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: -99.000 (S_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: 444 Temperature: 0.900000 Total energy: -814.974235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.974235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.374235 (E_RNA) where: Base-Base interactions energy: -489.361 where: short stacking energy: -189.756 Base-Backbone interact. energy: 4.858 local terms energy: -191.871679 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -779.377158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.377158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.377158 (E_RNA) where: Base-Base interactions energy: -464.510 where: short stacking energy: -163.863 Base-Backbone interact. energy: -1.201 local terms energy: -169.666859 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: -144.000 (S_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: 444 Temperature: 1.000000 Total energy: -757.340036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.340036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.140036 (E_RNA) where: Base-Base interactions energy: -446.870 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.149 local terms energy: -168.121660 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -720.741682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.741682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.941682 (E_RNA) where: Base-Base interactions energy: -408.697 where: short stacking energy: -170.816 Base-Backbone interact. energy: -1.259 local terms energy: -173.985582 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -728.032976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.032976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.032976 (E_RNA) where: Base-Base interactions energy: -420.486 where: short stacking energy: -168.814 Base-Backbone interact. energy: -1.088 local terms energy: -171.459114 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: -135.000 (S_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: 444 Temperature: 1.150000 Total energy: -696.045558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.045558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.445558 (E_RNA) where: Base-Base interactions energy: -401.658 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.927 local terms energy: -154.859869 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: -138.600 (S_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: -657.553614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.553614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.553614 (E_RNA) where: Base-Base interactions energy: -375.173 where: short stacking energy: -149.562 Base-Backbone interact. energy: 2.148 local terms energy: -149.528678 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: -135.000 (S_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: 444 Temperature: 1.250000 Total energy: -622.737077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.737077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.737077 (E_RNA) where: Base-Base interactions energy: -337.876 where: short stacking energy: -136.934 Base-Backbone interact. energy: -1.069 local terms energy: -157.791742 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: -126.000 (S_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: 444 Temperature: 1.300000 Total energy: -578.136097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.136097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.336097 (E_RNA) where: Base-Base interactions energy: -307.945 where: short stacking energy: -120.698 Base-Backbone interact. energy: 1.372 local terms energy: -152.762147 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -516.981975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.981975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.181975 (E_RNA) where: Base-Base interactions energy: -287.179 where: short stacking energy: -104.306 Base-Backbone interact. energy: 0.068 local terms energy: -129.070771 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -17.663 Dist. restrs. and SS energy: -100.800 (S_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: 445 Temperature: 0.900000 Total energy: -804.802230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.802230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.602230 (E_RNA) where: Base-Base interactions energy: -472.807 where: short stacking energy: -185.342 Base-Backbone interact. energy: -2.457 local terms energy: -187.338208 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -770.472739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.472739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.272739 (E_RNA) where: Base-Base interactions energy: -451.410 where: short stacking energy: -162.012 Base-Backbone interact. energy: -1.062 local terms energy: -175.800978 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: -142.200 (S_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: 445 Temperature: 1.000000 Total energy: -769.452279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.452279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.452279 (E_RNA) where: Base-Base interactions energy: -449.467 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.157 local terms energy: -175.828075 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -752.121909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.121909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.921909 (E_RNA) where: Base-Base interactions energy: -431.676 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.488 local terms energy: -177.758455 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -713.506386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.506386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.506386 (E_RNA) where: Base-Base interactions energy: -421.281 where: short stacking energy: -167.755 Base-Backbone interact. energy: 0.774 local terms energy: -157.999125 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: -135.000 (S_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: 445 Temperature: 1.150000 Total energy: -673.093579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.093579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.893579 (E_RNA) where: Base-Base interactions energy: -395.934 where: short stacking energy: -146.728 Base-Backbone interact. energy: -0.775 local terms energy: -143.184792 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: -133.200 (S_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: 445 Temperature: 1.200000 Total energy: -669.433127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.433127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.233127 (E_RNA) where: Base-Base interactions energy: -379.527 where: short stacking energy: -141.536 Base-Backbone interact. energy: 3.222 local terms energy: -150.928173 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: -142.200 (S_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: 445 Temperature: 1.250000 Total energy: -611.135835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.135835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.335835 (E_RNA) where: Base-Base interactions energy: -335.619 where: short stacking energy: -130.821 Base-Backbone interact. energy: 3.370 local terms energy: -151.086701 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: -127.800 (S_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: 445 Temperature: 1.300000 Total energy: -593.812398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.812398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.012398 (E_RNA) where: Base-Base interactions energy: -332.453 where: short stacking energy: -138.226 Base-Backbone interact. energy: 0.386 local terms energy: -142.945392 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -531.681207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.681207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.681207 (E_RNA) where: Base-Base interactions energy: -292.312 where: short stacking energy: -112.434 Base-Backbone interact. energy: -1.672 local terms energy: -129.696746 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: -108.000 (S_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: 446 Temperature: 0.900000 Total energy: -806.256060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.256060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.056060 (E_RNA) where: Base-Base interactions energy: -482.443 where: short stacking energy: -188.891 Base-Backbone interact. energy: 0.888 local terms energy: -182.501756 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -790.931636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.931636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.931636 (E_RNA) where: Base-Base interactions energy: -468.643 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.862 local terms energy: -177.426637 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: -144.000 (S_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: 446 Temperature: 1.000000 Total energy: -763.842671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.842671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.642671 (E_RNA) where: Base-Base interactions energy: -455.705 where: short stacking energy: -176.808 Base-Backbone interact. energy: -1.762 local terms energy: -173.176049 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -736.576755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.576755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.376755 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.849 local terms energy: -167.068461 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -719.503735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.503735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.103735 (E_RNA) where: Base-Base interactions energy: -403.017 where: short stacking energy: -164.248 Base-Backbone interact. energy: -1.148 local terms energy: -183.938928 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: -131.400 (S_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: 446 Temperature: 1.150000 Total energy: -681.625612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.625612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.425612 (E_RNA) where: Base-Base interactions energy: -380.198 where: short stacking energy: -147.283 Base-Backbone interact. energy: 0.745 local terms energy: -168.971931 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: -133.200 (S_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: 446 Temperature: 1.200000 Total energy: -679.889202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.889202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.689202 (E_RNA) where: Base-Base interactions energy: -390.513 where: short stacking energy: -142.292 Base-Backbone interact. energy: -0.584 local terms energy: -146.592128 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: -142.200 (S_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: 446 Temperature: 1.250000 Total energy: -641.270432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.270432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.470432 (E_RNA) where: Base-Base interactions energy: -349.327 where: short stacking energy: -135.099 Base-Backbone interact. energy: -0.266 local terms energy: -163.876922 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: -127.800 (S_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: 446 Temperature: 1.300000 Total energy: -612.572053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.572053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.972053 (E_RNA) where: Base-Base interactions energy: -336.166 where: short stacking energy: -129.993 Base-Backbone interact. energy: -0.345 local terms energy: -146.460714 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -543.579885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.579885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.579885 (E_RNA) where: Base-Base interactions energy: -318.168 where: short stacking energy: -127.037 Base-Backbone interact. energy: -0.937 local terms energy: -125.475175 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -26.767 Dist. restrs. and SS energy: -99.000 (S_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: 447 Temperature: 0.900000 Total energy: -811.544677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.544677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.344677 (E_RNA) where: Base-Base interactions energy: -483.846 where: short stacking energy: -185.402 Base-Backbone interact. energy: -2.177 local terms energy: -183.321208 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -773.539437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.539437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.539437 (E_RNA) where: Base-Base interactions energy: -462.149 where: short stacking energy: -165.127 Base-Backbone interact. energy: -3.216 local terms energy: -164.174689 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: -144.000 (S_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: 447 Temperature: 1.000000 Total energy: -764.638757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.638757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.638757 (E_RNA) where: Base-Base interactions energy: -440.065 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.884 local terms energy: -179.689999 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: -144.000 (S_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: 447 Temperature: 1.050000 Total energy: -726.101983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.101983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.901983 (E_RNA) where: Base-Base interactions energy: -419.125 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.686 local terms energy: -164.090382 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -28.078 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -700.103232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.103232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.503232 (E_RNA) where: Base-Base interactions energy: -401.118 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.445 local terms energy: -159.940567 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: -138.600 (S_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: 447 Temperature: 1.150000 Total energy: -695.058015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.058015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.058015 (E_RNA) where: Base-Base interactions energy: -395.752 where: short stacking energy: -157.144 Base-Backbone interact. energy: 0.494 local terms energy: -164.800448 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: -135.000 (S_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: 447 Temperature: 1.200000 Total energy: -691.385127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.385127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.785127 (E_RNA) where: Base-Base interactions energy: -403.057 where: short stacking energy: -159.485 Base-Backbone interact. energy: -1.442 local terms energy: -148.286036 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: -138.600 (S_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: 447 Temperature: 1.250000 Total energy: -606.107831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.107831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.707831 (E_RNA) where: Base-Base interactions energy: -329.519 where: short stacking energy: -134.634 Base-Backbone interact. energy: -1.230 local terms energy: -152.959118 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: -122.400 (S_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: 447 Temperature: 1.300000 Total energy: -589.519005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.519005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.919005 (E_RNA) where: Base-Base interactions energy: -318.152 where: short stacking energy: -129.178 Base-Backbone interact. energy: 1.009 local terms energy: -151.775601 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. 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: -555.396513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.396513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.396513 (E_RNA) where: Base-Base interactions energy: -300.593 where: short stacking energy: -117.139 Base-Backbone interact. energy: -1.059 local terms energy: -145.744239 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -26.521 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -792.691867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.691867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.691867 (E_RNA) where: Base-Base interactions energy: -466.113 where: short stacking energy: -165.397 Base-Backbone interact. energy: 1.538 local terms energy: -184.117442 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: -144.000 (S_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: 448 Temperature: 0.950000 Total energy: -791.896706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.896706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.896706 (E_RNA) where: Base-Base interactions energy: -470.644 where: short stacking energy: -182.449 Base-Backbone interact. energy: -0.879 local terms energy: -176.374205 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: -144.000 (S_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: 448 Temperature: 1.000000 Total energy: -751.874984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.874984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.874984 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -161.336 Base-Backbone interact. energy: -2.361 local terms energy: -175.059715 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -755.759382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.759382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.359382 (E_RNA) where: Base-Base interactions energy: -439.945 where: short stacking energy: -162.002 Base-Backbone interact. energy: 7.327 local terms energy: -182.741827 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -719.021803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.021803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.221803 (E_RNA) where: Base-Base interactions energy: -410.572 where: short stacking energy: -167.981 Base-Backbone interact. energy: 1.984 local terms energy: -173.633733 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: -136.800 (S_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: 448 Temperature: 1.150000 Total energy: -676.958641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.958641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.358641 (E_RNA) where: Base-Base interactions energy: -383.191 where: short stacking energy: -140.557 Base-Backbone interact. energy: -0.805 local terms energy: -154.362500 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: -138.600 (S_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: 448 Temperature: 1.200000 Total energy: -693.537306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.537306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.937306 (E_RNA) where: Base-Base interactions energy: -387.700 where: short stacking energy: -153.430 Base-Backbone interact. energy: 0.260 local terms energy: -167.496698 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: -138.600 (S_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: 448 Temperature: 1.250000 Total energy: -607.274790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.274790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.274790 (E_RNA) where: Base-Base interactions energy: -332.445 where: short stacking energy: -132.810 Base-Backbone interact. energy: 0.375 local terms energy: -149.204645 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -601.912228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.912228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.712228 (E_RNA) where: Base-Base interactions energy: -351.465 where: short stacking energy: -133.168 Base-Backbone interact. energy: 1.990 local terms energy: -128.236592 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -561.022118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.022118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.022118 (E_RNA) where: Base-Base interactions energy: -307.590 where: short stacking energy: -128.335 Base-Backbone interact. energy: -1.707 local terms energy: -134.725557 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -784.182242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.182242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.182242 (E_RNA) where: Base-Base interactions energy: -460.817 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.709 local terms energy: -178.655907 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: -144.000 (S_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: -795.848825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.848825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.648825 (E_RNA) where: Base-Base interactions energy: -468.621 where: short stacking energy: -177.029 Base-Backbone interact. energy: -1.291 local terms energy: -183.737413 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: -142.200 (S_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: 449 Temperature: 1.000000 Total energy: -734.618284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.618284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.218284 (E_RNA) where: Base-Base interactions energy: -429.970 where: short stacking energy: -166.847 Base-Backbone interact. energy: -1.356 local terms energy: -162.892482 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -716.581320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.581320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.781320 (E_RNA) where: Base-Base interactions energy: -410.181 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.983 local terms energy: -177.617696 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -742.486646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.486646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.486646 (E_RNA) where: Base-Base interactions energy: -451.136 where: short stacking energy: -173.149 Base-Backbone interact. energy: 1.793 local terms energy: -158.142904 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: -135.000 (S_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: 449 Temperature: 1.150000 Total energy: -730.645247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.645247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.245247 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -154.334 Base-Backbone interact. energy: 0.403 local terms energy: -170.004701 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: -131.400 (S_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: 449 Temperature: 1.200000 Total energy: -693.697541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.697541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.497541 (E_RNA) where: Base-Base interactions energy: -396.508 where: short stacking energy: -142.009 Base-Backbone interact. energy: 0.322 local terms energy: -155.311833 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: -142.200 (S_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: 449 Temperature: 1.250000 Total energy: -614.860465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.860465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.460465 (E_RNA) where: Base-Base interactions energy: -336.806 where: short stacking energy: -128.969 Base-Backbone interact. energy: -0.765 local terms energy: -154.888958 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: -122.400 (S_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: 449 Temperature: 1.300000 Total energy: -570.724532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.724532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.324532 (E_RNA) where: Base-Base interactions energy: -324.572 where: short stacking energy: -110.230 Base-Backbone interact. energy: -1.838 local terms energy: -121.914894 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -577.037086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.037086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.037086 (E_RNA) where: Base-Base interactions energy: -312.900 where: short stacking energy: -111.426 Base-Backbone interact. energy: -0.545 local terms energy: -146.591888 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: -117.000 (S_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: -800.762805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.762805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.562805 (E_RNA) where: Base-Base interactions energy: -467.811 where: short stacking energy: -167.503 Base-Backbone interact. energy: -2.050 local terms energy: -188.702035 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -775.569249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.569249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.369249 (E_RNA) where: Base-Base interactions energy: -454.345 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.421 local terms energy: -178.602821 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -726.923881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.923881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723881 (E_RNA) where: Base-Base interactions energy: -406.667 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.113 local terms energy: -177.943280 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -731.939835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.939835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.739835 (E_RNA) where: Base-Base interactions energy: -422.136 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.631 local terms energy: -166.973584 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: -142.200 (S_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: 450 Temperature: 1.100000 Total energy: -736.406469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.406469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.606469 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -167.884 Base-Backbone interact. energy: 0.343 local terms energy: -164.268328 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: -136.800 (S_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: 450 Temperature: 1.150000 Total energy: -718.997571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.997571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.797571 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -152.093 Base-Backbone interact. energy: -1.889 local terms energy: -158.178080 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: -142.200 (S_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: 450 Temperature: 1.200000 Total energy: -665.505937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.505937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.105937 (E_RNA) where: Base-Base interactions energy: -384.811 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.688 local terms energy: -148.607584 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -28.011 Dist. restrs. and SS energy: -131.400 (S_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: 450 Temperature: 1.250000 Total energy: -633.562783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.562783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.362783 (E_RNA) where: Base-Base interactions energy: -356.368 where: short stacking energy: -149.615 Base-Backbone interact. energy: 0.601 local terms energy: -153.595419 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -575.003096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.003096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.203096 (E_RNA) where: Base-Base interactions energy: -329.159 where: short stacking energy: -123.565 Base-Backbone interact. energy: -0.016 local terms energy: -127.028259 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: -118.800 (S_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: 450 Temperature: 1.350000 Total energy: -556.355200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.355200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.955200 (E_RNA) where: Base-Base interactions energy: -306.813 where: short stacking energy: -116.203 Base-Backbone interact. energy: 1.977 local terms energy: -147.119784 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: -104.400 (S_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: -793.844595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.844595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.844595 (E_RNA) where: Base-Base interactions energy: -463.214 where: short stacking energy: -166.490 Base-Backbone interact. energy: -1.337 local terms energy: -185.293616 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -763.859060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.859060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.659060 (E_RNA) where: Base-Base interactions energy: -445.660 where: short stacking energy: -158.716 Base-Backbone interact. energy: -2.169 local terms energy: -173.829762 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -735.401047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.401047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.001047 (E_RNA) where: Base-Base interactions energy: -406.146 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.583 local terms energy: -188.272443 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -740.099336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.099336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.099336 (E_RNA) where: Base-Base interactions energy: -427.772 where: short stacking energy: -163.202 Base-Backbone interact. energy: 0.160 local terms energy: -168.487901 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: -144.000 (S_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: 451 Temperature: 1.100000 Total energy: -737.469861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.469861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.669861 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -171.916 Base-Backbone interact. energy: -1.672 local terms energy: -167.893456 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: -136.800 (S_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: 451 Temperature: 1.150000 Total energy: -695.892412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.892412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.692412 (E_RNA) where: Base-Base interactions energy: -400.212 where: short stacking energy: -146.936 Base-Backbone interact. energy: -0.592 local terms energy: -161.888817 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: -133.200 (S_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: 451 Temperature: 1.200000 Total energy: -698.531737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.531737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.331737 (E_RNA) where: Base-Base interactions energy: -407.544 where: short stacking energy: -158.921 Base-Backbone interact. energy: 0.658 local terms energy: -158.445404 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -599.403386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.403386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.603386 (E_RNA) where: Base-Base interactions energy: -329.605 where: short stacking energy: -119.174 Base-Backbone interact. energy: 0.232 local terms energy: -151.230409 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: -118.800 (S_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: 451 Temperature: 1.300000 Total energy: -622.249975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.249975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.249975 (E_RNA) where: Base-Base interactions energy: -349.298 where: short stacking energy: -137.733 Base-Backbone interact. energy: -1.096 local terms energy: -145.855740 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: -126.000 (S_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: 451 Temperature: 1.350000 Total energy: -574.504090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.504090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.304090 (E_RNA) where: Base-Base interactions energy: -308.547 where: short stacking energy: -116.114 Base-Backbone interact. energy: 0.239 local terms energy: -141.995669 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -790.006119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.006119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.606119 (E_RNA) where: Base-Base interactions energy: -476.152 where: short stacking energy: -179.667 Base-Backbone interact. energy: -0.597 local terms energy: -172.856501 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: -140.400 (S_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: -780.500871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.500871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.500871 (E_RNA) where: Base-Base interactions energy: -467.542 where: short stacking energy: -173.726 Base-Backbone interact. energy: -1.465 local terms energy: -167.494259 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: -144.000 (S_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: 452 Temperature: 1.000000 Total energy: -750.530690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.530690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.330690 (E_RNA) where: Base-Base interactions energy: -431.233 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.642 local terms energy: -176.456329 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -714.112655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.112655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.912655 (E_RNA) where: Base-Base interactions energy: -393.310 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.449 local terms energy: -178.152825 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -712.112621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.112621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.512621 (E_RNA) where: Base-Base interactions energy: -410.715 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.483 local terms energy: -162.314988 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: -138.600 (S_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: 452 Temperature: 1.150000 Total energy: -748.621666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.621666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.621666 (E_RNA) where: Base-Base interactions energy: -439.626 where: short stacking energy: -175.676 Base-Backbone interact. energy: 0.963 local terms energy: -174.958271 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: -135.000 (S_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: 452 Temperature: 1.200000 Total energy: -699.411223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.411223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.811223 (E_RNA) where: Base-Base interactions energy: -399.890 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.432 local terms energy: -160.489434 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -596.244150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.244150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.044150 (E_RNA) where: Base-Base interactions energy: -335.415 where: short stacking energy: -136.794 Base-Backbone interact. energy: -0.123 local terms energy: -145.506007 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: -115.200 (S_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: 452 Temperature: 1.300000 Total energy: -619.631145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.631145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.231145 (E_RNA) where: Base-Base interactions energy: -348.720 where: short stacking energy: -130.877 Base-Backbone interact. energy: -1.363 local terms energy: -147.148405 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: -122.400 (S_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: 452 Temperature: 1.350000 Total energy: -569.681611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.681611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.681611 (E_RNA) where: Base-Base interactions energy: -308.752 where: short stacking energy: -118.092 Base-Backbone interact. energy: -1.007 local terms energy: -142.923200 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -785.183773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.183773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.183773 (E_RNA) where: Base-Base interactions energy: -458.906 where: short stacking energy: -168.349 Base-Backbone interact. energy: 0.879 local terms energy: -183.157252 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: -144.000 (S_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: 453 Temperature: 0.950000 Total energy: -788.419603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.419603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.019603 (E_RNA) where: Base-Base interactions energy: -470.506 where: short stacking energy: -172.720 Base-Backbone interact. energy: -0.832 local terms energy: -176.681452 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: -140.400 (S_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: 453 Temperature: 1.000000 Total energy: -745.997301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.997301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.597301 (E_RNA) where: Base-Base interactions energy: -430.042 where: short stacking energy: -153.403 Base-Backbone interact. energy: -1.662 local terms energy: -173.892866 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -713.850631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.850631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.850631 (E_RNA) where: Base-Base interactions energy: -400.349 where: short stacking energy: -146.283 Base-Backbone interact. energy: -1.156 local terms energy: -168.346145 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -701.806087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.806087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.206087 (E_RNA) where: Base-Base interactions energy: -405.291 where: short stacking energy: -161.057 Base-Backbone interact. energy: -1.133 local terms energy: -156.781767 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: -138.600 (S_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: 453 Temperature: 1.150000 Total energy: -720.023126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.023126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.223126 (E_RNA) where: Base-Base interactions energy: -416.800 where: short stacking energy: -155.538 Base-Backbone interact. energy: -2.838 local terms energy: -163.585577 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: -136.800 (S_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: 453 Temperature: 1.200000 Total energy: -696.483167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.483167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.883167 (E_RNA) where: Base-Base interactions energy: -401.731 where: short stacking energy: -152.583 Base-Backbone interact. energy: 0.728 local terms energy: -156.880630 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: -138.600 (S_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: 453 Temperature: 1.250000 Total energy: -629.723980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.723980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.723980 (E_RNA) where: Base-Base interactions energy: -360.088 where: short stacking energy: -132.933 Base-Backbone interact. energy: 1.635 local terms energy: -145.270635 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -597.468113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.468113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.068113 (E_RNA) where: Base-Base interactions energy: -321.486 where: short stacking energy: -117.320 Base-Backbone interact. energy: -0.205 local terms energy: -153.377636 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: -122.400 (S_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: 453 Temperature: 1.350000 Total energy: -573.819795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.819795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.019795 (E_RNA) where: Base-Base interactions energy: -324.678 where: short stacking energy: -129.626 Base-Backbone interact. energy: -0.407 local terms energy: -129.934383 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: -118.800 (S_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: 454 Temperature: 0.900000 Total energy: -789.660942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.660942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.860942 (E_RNA) where: Base-Base interactions energy: -474.253 where: short stacking energy: -186.385 Base-Backbone interact. energy: -0.857 local terms energy: -177.750562 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -782.835418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.835418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.635418 (E_RNA) where: Base-Base interactions energy: -466.463 where: short stacking energy: -173.094 Base-Backbone interact. energy: -2.157 local terms energy: -172.015948 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -733.206727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.206727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.006727 (E_RNA) where: Base-Base interactions energy: -418.088 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.142 local terms energy: -172.777345 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: -142.200 (S_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: 454 Temperature: 1.050000 Total energy: -726.473685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.473685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.473685 (E_RNA) where: Base-Base interactions energy: -429.255 where: short stacking energy: -163.447 Base-Backbone interact. energy: 0.969 local terms energy: -154.187671 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: -144.000 (S_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: 454 Temperature: 1.100000 Total energy: -726.895475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.895475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.095475 (E_RNA) where: Base-Base interactions energy: -420.489 where: short stacking energy: -148.512 Base-Backbone interact. energy: -1.966 local terms energy: -167.640522 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: -136.800 (S_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: 454 Temperature: 1.150000 Total energy: -686.353704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.353704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.153704 (E_RNA) where: Base-Base interactions energy: -394.656 where: short stacking energy: -159.570 Base-Backbone interact. energy: -1.141 local terms energy: -157.356690 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: -133.200 (S_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: 454 Temperature: 1.200000 Total energy: -709.058072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.058072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.858072 (E_RNA) where: Base-Base interactions energy: -409.295 where: short stacking energy: -155.340 Base-Backbone interact. energy: -0.661 local terms energy: -156.902304 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: -142.200 (S_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: 454 Temperature: 1.250000 Total energy: -631.894222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.894222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.894222 (E_RNA) where: Base-Base interactions energy: -354.152 where: short stacking energy: -142.007 Base-Backbone interact. energy: 3.662 local terms energy: -155.404142 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: -126.000 (S_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: 454 Temperature: 1.300000 Total energy: -573.022774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.022774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.222774 (E_RNA) where: Base-Base interactions energy: -307.542 where: short stacking energy: -118.678 Base-Backbone interact. energy: -1.550 local terms energy: -145.130073 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -573.168647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.168647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.968647 (E_RNA) where: Base-Base interactions energy: -315.939 where: short stacking energy: -111.318 Base-Backbone interact. energy: 2.979 local terms energy: -136.008959 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: -124.200 (S_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: 455 Temperature: 0.900000 Total energy: -788.617803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.617803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.617803 (E_RNA) where: Base-Base interactions energy: -476.709 where: short stacking energy: -185.101 Base-Backbone interact. energy: 4.563 local terms energy: -181.471591 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -785.101199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.101199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.101199 (E_RNA) where: Base-Base interactions energy: -467.349 where: short stacking energy: -175.806 Base-Backbone interact. energy: -1.136 local terms energy: -172.616519 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: -144.000 (S_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: 455 Temperature: 1.000000 Total energy: -740.131518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.131518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.931518 (E_RNA) where: Base-Base interactions energy: -423.080 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.449 local terms energy: -174.402176 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -744.197252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.197252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.397252 (E_RNA) where: Base-Base interactions energy: -423.891 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.578 local terms energy: -182.928162 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -723.219271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.219271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.019271 (E_RNA) where: Base-Base interactions energy: -423.579 where: short stacking energy: -162.848 Base-Backbone interact. energy: -1.049 local terms energy: -156.391334 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: -142.200 (S_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: 455 Temperature: 1.150000 Total energy: -723.795587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.795587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.195587 (E_RNA) where: Base-Base interactions energy: -413.642 where: short stacking energy: -163.227 Base-Backbone interact. energy: -1.945 local terms energy: -169.608809 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: -138.600 (S_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: 455 Temperature: 1.200000 Total energy: -670.285563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.285563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.885563 (E_RNA) where: Base-Base interactions energy: -379.822 where: short stacking energy: -145.986 Base-Backbone interact. energy: 1.689 local terms energy: -151.753055 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: -140.400 (S_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: 455 Temperature: 1.250000 Total energy: -604.041216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.041216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.241216 (E_RNA) where: Base-Base interactions energy: -339.767 where: short stacking energy: -128.684 Base-Backbone interact. energy: 1.981 local terms energy: -138.455617 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -30.417 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -587.608468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.608468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.208468 (E_RNA) where: Base-Base interactions energy: -323.245 where: short stacking energy: -129.495 Base-Backbone interact. energy: -1.679 local terms energy: -140.284953 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -592.965828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.965828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.565828 (E_RNA) where: Base-Base interactions energy: -329.858 where: short stacking energy: -130.243 Base-Backbone interact. energy: -0.092 local terms energy: -140.616528 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -791.529480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.529480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.329480 (E_RNA) where: Base-Base interactions energy: -466.827 where: short stacking energy: -182.415 Base-Backbone interact. energy: -1.093 local terms energy: -181.410326 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: -142.200 (S_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: -780.903819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.903819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.303819 (E_RNA) where: Base-Base interactions energy: -450.091 where: short stacking energy: -169.201 Base-Backbone interact. energy: 4.815 local terms energy: -197.028300 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -755.255322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.255322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.055322 (E_RNA) where: Base-Base interactions energy: -431.449 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.688 local terms energy: -180.918611 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -719.065242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.065242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.665242 (E_RNA) where: Base-Base interactions energy: -413.658 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.456 local terms energy: -164.550717 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -714.017536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.017536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.417536 (E_RNA) where: Base-Base interactions energy: -422.806 where: short stacking energy: -155.244 Base-Backbone interact. energy: -1.126 local terms energy: -151.485271 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -711.550702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.550702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.550702 (E_RNA) where: Base-Base interactions energy: -428.811 where: short stacking energy: -161.250 Base-Backbone interact. energy: 1.580 local terms energy: -140.320448 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: -144.000 (S_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: 456 Temperature: 1.200000 Total energy: -631.136936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.136936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.936936 (E_RNA) where: Base-Base interactions energy: -360.648 where: short stacking energy: -150.198 Base-Backbone interact. energy: 2.415 local terms energy: -148.704166 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -689.126551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.126551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.526551 (E_RNA) where: Base-Base interactions energy: -380.787 where: short stacking energy: -138.665 Base-Backbone interact. energy: 0.960 local terms energy: -170.699214 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -622.127824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.127824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.927824 (E_RNA) where: Base-Base interactions energy: -351.942 where: short stacking energy: -139.946 Base-Backbone interact. energy: -1.237 local terms energy: -144.748254 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -572.686082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.686082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.886082 (E_RNA) where: Base-Base interactions energy: -335.876 where: short stacking energy: -140.218 Base-Backbone interact. energy: 7.508 local terms energy: -125.517931 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: -118.800 (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/Theta5_modeRNA_sim-657b6b86_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -803.143438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.143438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.743438 (E_RNA) where: Base-Base interactions energy: -468.851 where: short stacking energy: -185.715 Base-Backbone interact. energy: -2.134 local terms energy: -191.757748 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: -140.400 (S_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: -786.621585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.621585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.421585 (E_RNA) where: Base-Base interactions energy: -452.690 where: short stacking energy: -171.780 Base-Backbone interact. energy: -0.546 local terms energy: -191.185130 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -769.922504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.922504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.322504 (E_RNA) where: Base-Base interactions energy: -443.370 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.462 local terms energy: -187.490040 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -753.571220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.571220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.571220 (E_RNA) where: Base-Base interactions energy: -437.535 where: short stacking energy: -165.241 Base-Backbone interact. energy: -1.261 local terms energy: -170.775025 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -705.024820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.024820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.224820 (E_RNA) where: Base-Base interactions energy: -405.099 where: short stacking energy: -150.944 Base-Backbone interact. energy: -0.847 local terms energy: -162.278611 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: -136.800 (S_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: 457 Temperature: 1.150000 Total energy: -641.587569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.587569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.787569 (E_RNA) where: Base-Base interactions energy: -357.873 where: short stacking energy: -143.848 Base-Backbone interact. energy: 2.429 local terms energy: -158.343295 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -708.230905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.230905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.830905 (E_RNA) where: Base-Base interactions energy: -402.755 where: short stacking energy: -147.639 Base-Backbone interact. energy: -1.314 local terms energy: -163.761687 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -689.284628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.284628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.484628 (E_RNA) where: Base-Base interactions energy: -376.831 where: short stacking energy: -142.997 Base-Backbone interact. energy: 0.342 local terms energy: -175.995537 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -630.580946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.580946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.380946 (E_RNA) where: Base-Base interactions energy: -356.061 where: short stacking energy: -130.357 Base-Backbone interact. energy: -0.846 local terms energy: -149.474528 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -565.316153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.316153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.316153 (E_RNA) where: Base-Base interactions energy: -303.113 where: short stacking energy: -112.705 Base-Backbone interact. energy: 2.128 local terms energy: -147.330191 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: -117.000 (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: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -804.020242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.020242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.020242 (E_RNA) where: Base-Base interactions energy: -482.866 where: short stacking energy: -182.649 Base-Backbone interact. energy: -0.063 local terms energy: -177.091909 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: -144.000 (S_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: 458 Temperature: 0.950000 Total energy: -788.527773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.527773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.527773 (E_RNA) where: Base-Base interactions energy: -466.382 where: short stacking energy: -174.212 Base-Backbone interact. energy: -1.238 local terms energy: -176.907293 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: -144.000 (S_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: -742.517886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.517886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.517886 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -182.239 Base-Backbone interact. energy: -0.572 local terms energy: -165.283795 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -749.476965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.476965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.476965 (E_RNA) where: Base-Base interactions energy: -433.210 where: short stacking energy: -172.805 Base-Backbone interact. energy: -1.265 local terms energy: -171.002776 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -717.803707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.803707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.803707 (E_RNA) where: Base-Base interactions energy: -410.833 where: short stacking energy: -157.347 Base-Backbone interact. energy: -2.389 local terms energy: -169.582592 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: -135.000 (S_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: 458 Temperature: 1.150000 Total energy: -636.553772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.553772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.353772 (E_RNA) where: Base-Base interactions energy: -353.441 where: short stacking energy: -146.039 Base-Backbone interact. energy: 4.040 local terms energy: -162.952728 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: -124.200 (S_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: 458 Temperature: 1.200000 Total energy: -689.092709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.092709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.892709 (E_RNA) where: Base-Base interactions energy: -410.076 where: short stacking energy: -150.785 Base-Backbone interact. energy: -0.624 local terms energy: -145.193119 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -693.694386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.694386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.694386 (E_RNA) where: Base-Base interactions energy: -397.288 where: short stacking energy: -148.231 Base-Backbone interact. energy: -0.636 local terms energy: -151.770325 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -627.084565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.084565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.084565 (E_RNA) where: Base-Base interactions energy: -345.469 where: short stacking energy: -140.500 Base-Backbone interact. energy: 3.925 local terms energy: -159.540645 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -580.767601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.767601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.167601 (E_RNA) where: Base-Base interactions energy: -323.510 where: short stacking energy: -134.058 Base-Backbone interact. energy: 1.478 local terms energy: -138.136138 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)